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

C27H21N3O3 — CID 118291739

IUPAC3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)O)c3)c3nc(-c4ccccc4)ncc3CC[C@@H]12
InChIInChI=1S/C27H21N3O3/c1-16-22-11-10-19-15-29-25(17-6-3-2-4-7-17)30-24(19)27(22,13-20(14-28)23(16)31)21-9-5-8-18(12-21)26(32)33/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,32,33)/t16-,22-,27+/m0/s1
InChIKeyLHMQUBJXHJBAJU-UWYNZWELSA-N
MW435.48 g/mol
LogP4.36
Rot. Bonds3

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

3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid (PubChem CID 118291739) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid.

Molecular Properties

Compound Name3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
PubChem CID118291739
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)O)c3)c3nc(-c4ccccc4)ncc3CC[C@@H]12
InChIInChI=1S/C27H21N3O3/c1-16-22-11-10-19-15-29-25(17-6-3-2-4-7-17)30-24(19)27(22,13-20(14-28)23(16)31)21-9-5-8-18(12-21)26(32)33/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,32,33)/t16-,22-,27+/m0/s1
InChIKeyLHMQUBJXHJBAJU-UWYNZWELSA-N
XLogP4.36
TPSA103.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-phenylbenzamide
CID 118291708
3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide
CID 118291398
(5aR,6R,9aR)-2-(2-hydroxyacetyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118257413
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
4-[3-[(5aS,6S,9aR)-8-cyano-2,6-dimethyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-3-yl]phenyl]benzamide
CID 118291851
7-methyl-2,10a-diphenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 118291702
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
(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
(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
(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
(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175177130
(5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291744

Frequently Asked Questions

What is the IUPAC name of 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid?
The IUPAC name of 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) is 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid.
What is the SMILES notation for 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid?
The canonical SMILES for 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid is C[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)O)c3)c3nc(-c4ccccc4)ncc3CC[C@@H]12.
What is the InChIKey of 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid?
The InChIKey is LHMQUBJXHJBAJU-UWYNZWELSA-N. The full InChI is InChI=1S/C27H21N3O3/c1-16-22-11-10-19-15-29-25(17-6-3-2-4-7-17)30-24(19)27(22,13-20(14-28)23(16)31)21-9-5-8-18(12-21)26(32)33/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,32,33)/t16-,22-,27+/m0/s1.
What are the key properties of 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid?
3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid has a molecular weight of 435.48 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid is sourced from PubChem (CID 118291739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).