(6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

C26H24N4O — CID 118291647

IUPAC(6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
InChIInChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1
InChIKeyZJPWPENZDAACRJ-BXZAVOJSSA-N
MW408.51 g/mol
LogP4.82
Rot. Bonds3

About (6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 118291647) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is (6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID118291647
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name(6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
InChIInChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1
InChIKeyZJPWPENZDAACRJ-BXZAVOJSSA-N
XLogP4.82
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 118291647) is (6aS,7S,10aS)-2-anilino-7-methyl-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-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is C[C@@H]1C(=O)C(C#N)C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12.
What is the InChIKey of (6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is ZJPWPENZDAACRJ-BXZAVOJSSA-N. The full InChI is InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1.
What are the key properties of (6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 408.51 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 118291647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).