methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate

C31H29N3O3 — CID 118291045

IUPACmethyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-c2nc(C)nc3c2CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]32c2ccccc2)c1
InChIInChI=1S/C31H29N3O3/c1-19-26-14-13-25-28(22-9-7-8-21(16-22)12-15-27(35)37-3)33-20(2)34-30(25)31(26,17-23(18-32)29(19)36)24-10-5-4-6-11-24/h4-11,16-17,19,26H,12-15H2,1-3H3/t19-,26-,31+/m0/s1
InChIKeyDLEHWDYKKAJEAJ-VVIOKTKKSA-N
MW491.59 g/mol
LogP5.07
Rot. Bonds5

About methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate

methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate (PubChem CID 118291045) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate
PubChem CID118291045
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Namemethyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-c2nc(C)nc3c2CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]32c2ccccc2)c1
InChIInChI=1S/C31H29N3O3/c1-19-26-14-13-25-28(22-9-7-8-21(16-22)12-15-27(35)37-3)33-20(2)34-30(25)31(26,17-23(18-32)29(19)36)24-10-5-4-6-11-24/h4-11,16-17,19,26H,12-15H2,1-3H3/t19-,26-,31+/m0/s1
InChIKeyDLEHWDYKKAJEAJ-VVIOKTKKSA-N
XLogP5.07
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aS,7S,10aR)-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 118290997
3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
CID 118291739
methyl 4-[3-[(6aS,7S,10aS)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-4-yl]phenyl]benzoate
CID 118291363
3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide
CID 118291708
(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118291883
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoic acid
CID 122496325
(5aS,6S,9aR)-1,6-dimethyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291735
3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide
CID 118291398
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131920
3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
CID 135131951
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57384148
(9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-4-ylpyrazol-4-yl)-4,5,5a,6-tetrahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118257586

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate (CID 118291045) is methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate is COC(=O)CCc1cccc(-c2nc(C)nc3c2CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]32c2ccccc2)c1.
What is the InChIKey of methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate?
The InChIKey is DLEHWDYKKAJEAJ-VVIOKTKKSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-19-26-14-13-25-28(22-9-7-8-21(16-22)12-15-27(35)37-3)33-20(2)34-30(25)31(26,17-23(18-32)29(19)36)24-10-5-4-6-11-24/h4-11,16-17,19,26H,12-15H2,1-3H3/t19-,26-,31+/m0/s1.
What are the key properties of methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate?
methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate has a molecular weight of 491.59 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(6aS,7S,10aR)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]phenyl]propanoate is sourced from PubChem (CID 118291045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).