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Molecule
Abt 199
CAS: 1257044-40-8 · C45H50ClN7O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1257044-40-8
- Molecular Formula
- C45H50ClN7O7S
- Molecular Mass
- 868.46 g/mol
Identifiers
CAS Registry Number
1257044-40-8
SMILES
CC1(C)CCC(CN2CCN(c3ccc(C(O)=NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChI Key
LQBVNQSMGBZMKD-UHFFFAOYSA-N
InChI
InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
Names and Synonyms
- Abt 199 Common Name
- Venclyxto Synonym
- RG 7601 Synonym
- RG7601 Synonym
- Benzamide, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)- Synonym
- 4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide Synonym
- ABT 199 Synonym
- GDC 0199 Synonym
- Venetoclax Synonym
- Venclexta Synonym
- RG-7601 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 868.46 g/mol | CAS Common Chemistry |
| 868.457 g/mol | RDKit | |
| 869.455 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NS(=O)(=O)C1=CC=C(NCC2CCOCC2)C(=C1)N(=O)=O)C3=CC=C(C=C3OC=4C=NC=5NC=CC5C4)N6CCN(CC7=C(C=8C=CC(Cl)=CC8)CC(C)(C)CC7)CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) | CAS Common Chemistry |
| InChI Key | InChIKey=LQBVNQSMGBZMKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | ABT 199 | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 175.51999999999998 Ų | RDKit |
| 175.52 Ų | RDKit | |
| LogP | 9.186300000000001 | RDKit |
| 9.1863 | RDKit | |
| Molar Refractivity | 237.86339999999936 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3778 | RDKit |
| 0.4 | chempirical lib | |
| Exact Mass | 867.3180956199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 868.46 g/mol. Edit any field — others recompute live.
