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Molecule
Volasertib
CAS: 755038-65-4 · C34H50N8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 755038-65-4
- Molecular Formula
- C34H50N8O3
- Molecular Mass
- 618.83 g/mol
Identifiers
CAS Registry Number
755038-65-4
SMILES
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(O)=N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChI Key
SXNJFOWDRLKDSF-STROYTFGSA-N
InChI
InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1
Names and Synonyms
- Volasertib Common Name
- Benzamide, N-[trans-4-[4-(cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7R)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxy- Synonym
- N-[trans-4-[4-(Cyclopropylmethyl)-1-piperazinyl]cyclohexyl]-4-[[(7R)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl]amino]-3-methoxybenzamide Synonym
- BI 6727 Synonym
- Volasertib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 618.83 g/mol | CAS Common Chemistry |
| 618.8270000000003 g/mol | RDKit | |
| 618.827 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CCC(N2CCN(CC2)CC3CC3)CC1)C4=CC=C(NC5=NC=C6C(=N5)N(C(C(=O)N6C)CC)C(C)C)C(OC)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SXNJFOWDRLKDSF-STROYTFGSA-N | CAS Common Chemistry |
| Name | Volasertib | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 109.66 Ų | RDKit |
| 107.68 Ų | chempirical lib | |
| LogP | 4.842000000000004 | RDKit |
| 4.842 | RDKit | |
| Molar Refractivity | 179.35949999999946 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 618.40058746 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 618.83 g/mol. Edit any field — others recompute live.
