N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide

C27H28N4O2 — CID 142378089

IUPACN-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide
SMILESCC1C(=O)C(C#N)=CC2c3nc(NC(=O)C4CCCCC4)nc(-c4ccccc4)c3CCC12
InChIInChI=1S/C27H28N4O2/c1-16-20-12-13-21-23(17-8-4-2-5-9-17)29-27(31-26(33)18-10-6-3-7-11-18)30-24(21)22(20)14-19(15-28)25(16)32/h2,4-5,8-9,14,16,18,20,22H,3,6-7,10-13H2,1H3,(H,29,30,31,33)
InChIKeyWKSKYCDLWPDDFM-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.98
Rot. Bonds3

About N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide

N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide (PubChem CID 142378089) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide
PubChem CID142378089
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide
SMILESCC1C(=O)C(C#N)=CC2c3nc(NC(=O)C4CCCCC4)nc(-c4ccccc4)c3CCC12
InChIInChI=1S/C27H28N4O2/c1-16-20-12-13-21-23(17-8-4-2-5-9-17)29-27(31-26(33)18-10-6-3-7-11-18)30-24(21)22(20)14-19(15-28)25(16)32/h2,4-5,8-9,14,16,18,20,22H,3,6-7,10-13H2,1H3,(H,29,30,31,33)
InChIKeyWKSKYCDLWPDDFM-UHFFFAOYSA-N
XLogP4.98
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 142378367
4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 142378376
2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 142378320
N-(5-cyano-4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 87301470
N-(2,4-diphenyl-1,3-oxazol-5-yl)cyclohexanecarboxamide
CID 25010438
N-(4,5-diphenyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 2427902
N-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)cyclohexanecarboxamide
CID 40656282
N-(3-phenyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide
CID 10637031
N-[4-(cyclohexanecarbonylamino)-2-hydroxyphenyl]benzamide
CID 17363024
N-[4-(cyclodecapentaenyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]cycloundecanecarboxamide
CID 155453112
2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-6-methyl-7-oxo-5,5a,6,9a-tetrahydroindeno[1,2-d]pyrimidine-8-carbonitrile
CID 153379822
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

Frequently Asked Questions

What is the IUPAC name of N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide?
The IUPAC name of N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide (CID 142378089) is N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide is CC1C(=O)C(C#N)=CC2c3nc(NC(=O)C4CCCCC4)nc(-c4ccccc4)c3CCC12.
What is the InChIKey of N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide?
The InChIKey is WKSKYCDLWPDDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-16-20-12-13-21-23(17-8-4-2-5-9-17)29-27(31-26(33)18-10-6-3-7-11-18)30-24(21)22(20)14-19(15-28)25(16)32/h2,4-5,8-9,14,16,18,20,22H,3,6-7,10-13H2,1H3,(H,29,30,31,33).
What are the key properties of N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide?
N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide is sourced from PubChem (CID 142378089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).