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Molecule
(-)-Nutlin 3
CAS: 675576-98-4 · C30H30Cl2N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 675576-98-4
- Molecular Formula
- C30H30Cl2N4O4
- Molecular Mass
- 581.50 g/mol
Identifiers
CAS Registry Number
675576-98-4
SMILES
COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN=C(O)C2)c(OC(C)C)c1
InChI Key
BDUHCSBCVGXTJM-WUFINQPMSA-N
InChI
InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
Names and Synonyms
- (-)-Nutlin 3 Synonym
- 2-Piperazinone, 4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]- Synonym
- Piperazinone, 4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]- Synonym
- 4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]-2-piperazinone Synonym
- 4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one Synonym
- Nutlin 3a Synonym
- (-)-Nutlin 3 Synonym
- SML 0580 Synonym
- 4-[[(4S,5R)-4,5-Bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]-2-piperazinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 581.50 g/mol | CAS Common Chemistry |
| 581.5000000000002 g/mol | RDKit | |
| 581.5 g/mol | RDKit | |
| 581.494 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NCCN(C(=O)N2C(=NC(C3=CC=C(Cl)C=C3)C2C4=CC=C(Cl)C=C4)C=5C=CC(OC)=CC5OC(C)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BDUHCSBCVGXTJM-WUFINQPMSA-N | CAS Common Chemistry |
| Name | (-)-Nutlin 3 | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.96000000000001 Ų | RDKit |
| 86.96 Ų | RDKit | |
| 86.5 Ų | chempirical lib | |
| LogP | 6.726100000000009 | RDKit |
| 6.7261 | RDKit | |
| Molar Refractivity | 157.41979999999967 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 580.1644108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 581.50 g/mol. Edit any field — others recompute live.
