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

C35H31N3O3 — CID 118291363

IUPACmethyl 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
SMILESCOC(=O)c1ccc(-c2cccc(-c3nc(C)nc4c3CC[C@H]3[C@H](C)C(=O)C(C#N)C[C@]43c3ccccc3)c2)cc1
InChIInChI=1S/C35H31N3O3/c1-21-30-17-16-29-31(26-9-7-8-25(18-26)23-12-14-24(15-13-23)34(40)41-3)37-22(2)38-33(29)35(30,19-27(20-36)32(21)39)28-10-5-4-6-11-28/h4-15,18,21,27,30H,16-17,19H2,1-3H3/t21-,27?,30-,35+/m0/s1
InChIKeyWCGKQTWOIXBGEC-ABSMIKBPSA-N
MW541.65 g/mol
LogP6.50
Rot. Bonds4

About 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

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 (PubChem CID 118291363) has the molecular formula C35H31N3O3 and a molecular weight of 541.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID118291363
Molecular FormulaC35H31N3O3
Molecular Weight541.65 g/mol
Exact Mass541.24
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(-c2cccc(-c3nc(C)nc4c3CC[C@H]3[C@H](C)C(=O)C(C#N)C[C@]43c3ccccc3)c2)cc1
InChIInChI=1S/C35H31N3O3/c1-21-30-17-16-29-31(26-9-7-8-25(18-26)23-12-14-24(15-13-23)34(40)41-3)37-22(2)38-33(29)35(30,19-27(20-36)32(21)39)28-10-5-4-6-11-28/h4-15,18,21,27,30H,16-17,19H2,1-3H3/t21-,27?,30-,35+/m0/s1
InChIKeyWCGKQTWOIXBGEC-ABSMIKBPSA-N
XLogP6.50
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291115
methyl 3-[(5aR,6S,9aR)-8-cyano-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-9a-yl]benzoate
CID 118291769
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
(6aR,7R,10aR)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-4-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 167052672
(4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile
CID 135194728
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291349
methyl 2-phenylazulene-6-carboxylate
CID 23257786
(6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide
CID 175183722
(6aS,7S,9Z,10aS)-4-(3H-benzimidazol-5-yl)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291564
(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291131
(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-4-ylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 175185929
(6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291192

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(-c2cccc(-c3nc(C)nc4c3CC[C@H]3[C@H](C)C(=O)C(C#N)C[C@]43c3ccccc3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is WCGKQTWOIXBGEC-ABSMIKBPSA-N. The full InChI is InChI=1S/C35H31N3O3/c1-21-30-17-16-29-31(26-9-7-8-25(18-26)23-12-14-24(15-13-23)34(40)41-3)37-22(2)38-33(29)35(30,19-27(20-36)32(21)39)28-10-5-4-6-11-28/h4-15,18,21,27,30H,16-17,19H2,1-3H3/t21-,27?,30-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 541.65 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118291363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).