(6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

C31H32N4O2 — CID 118291982

IUPAC(6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(-c2ccc(N3CCOCC3)cc2)c2c(n1)[C@@]1(c3ccccc3)CC(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C31H32N4O2/c1-20-27-13-12-26-28(22-8-10-25(11-9-22)35-14-16-37-17-15-35)33-21(2)34-30(26)31(27,18-23(19-32)29(20)36)24-6-4-3-5-7-24/h3-11,20,23,27H,12-18H2,1-2H3/t20-,23?,27-,31+/m0/s1
InChIKeyFQEPMABBURBPOA-FXGDNNORSA-N
MW492.62 g/mol
LogP4.89
Rot. Bonds3

About (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 118291982) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID118291982
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name(6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(-c2ccc(N3CCOCC3)cc2)c2c(n1)[C@@]1(c3ccccc3)CC(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C31H32N4O2/c1-20-27-13-12-26-28(22-8-10-25(11-9-22)35-14-16-37-17-15-35)33-21(2)34-30(26)31(27,18-23(19-32)29(20)36)24-6-4-3-5-7-24/h3-11,20,23,27H,12-18H2,1-2H3/t20-,23?,27-,31+/m0/s1
InChIKeyFQEPMABBURBPOA-FXGDNNORSA-N
XLogP4.89
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 118291982) is (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is Cc1nc(-c2ccc(N3CCOCC3)cc2)c2c(n1)[C@@]1(c3ccccc3)CC(C#N)C(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is FQEPMABBURBPOA-FXGDNNORSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-20-27-13-12-26-28(22-8-10-25(11-9-22)35-14-16-37-17-15-35)33-21(2)34-30(26)31(27,18-23(19-32)29(20)36)24-6-4-3-5-7-24/h3-11,20,23,27H,12-18H2,1-2H3/t20-,23?,27-,31+/m0/s1.
What are the key properties of (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 492.62 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 118291982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).