(6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

C26H24N4O2 — CID 175193571

IUPAC(6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(-c2ccc(=O)[nH]c2)c2c(n1)[C@]1(c3ccccc3)CC(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C26H24N4O2/c1-15-21-10-9-20-23(17-8-11-22(31)28-14-17)29-16(2)30-25(20)26(21,12-18(13-27)24(15)32)19-6-4-3-5-7-19/h3-8,11,14-15,18,21H,9-10,12H2,1-2H3,(H,28,31)/t15-,18?,21-,26-/m0/s1
InChIKeyHBPFABUZHJSPGH-VKPLQMNASA-N
MW424.50 g/mol
LogP3.74
Rot. Bonds2

About (6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 175193571) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID175193571
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name(6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(-c2ccc(=O)[nH]c2)c2c(n1)[C@]1(c3ccccc3)CC(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C26H24N4O2/c1-15-21-10-9-20-23(17-8-11-22(31)28-14-17)29-16(2)30-25(20)26(21,12-18(13-27)24(15)32)19-6-4-3-5-7-19/h3-8,11,14-15,18,21H,9-10,12H2,1-2H3,(H,28,31)/t15-,18?,21-,26-/m0/s1
InChIKeyHBPFABUZHJSPGH-VKPLQMNASA-N
XLogP3.74
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-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,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 175193571) is (6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is Cc1nc(-c2ccc(=O)[nH]c2)c2c(n1)[C@]1(c3ccccc3)CC(C#N)C(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is HBPFABUZHJSPGH-VKPLQMNASA-N. The full InChI is InChI=1S/C26H24N4O2/c1-15-21-10-9-20-23(17-8-11-22(31)28-14-17)29-16(2)30-25(20)26(21,12-18(13-27)24(15)32)19-6-4-3-5-7-19/h3-8,11,14-15,18,21H,9-10,12H2,1-2H3,(H,28,31)/t15-,18?,21-,26-/m0/s1.
What are the key properties of (6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 424.50 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 175193571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).