4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C26H22N4O — CID 142378376

IUPAC4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4ccncc4)nc(Cc4ccccc4)c3CCC12
InChIInChI=1S/C26H22N4O/c1-16-20-7-8-21-23(13-17-5-3-2-4-6-17)29-26(18-9-11-28-12-10-18)30-24(21)22(20)14-19(15-27)25(16)31/h2-6,9-12,14,16,20,22H,7-8,13H2,1H3
InChIKeyWRFFHVDRCBEVAY-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.44
Rot. Bonds3

About 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 142378376) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID142378376
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2c3nc(-c4ccncc4)nc(Cc4ccccc4)c3CCC12
InChIInChI=1S/C26H22N4O/c1-16-20-7-8-21-23(13-17-5-3-2-4-6-17)29-26(18-9-11-28-12-10-18)30-24(21)22(20)14-19(15-27)25(16)31/h2-6,9-12,14,16,20,22H,7-8,13H2,1H3
InChIKeyWRFFHVDRCBEVAY-UHFFFAOYSA-N
XLogP4.44
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile with MolForge

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Related Compounds

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
4-(2-fluorophenyl)-7-methyl-2-[2-(methylsulfanylmethyl)-4-pyridinyl]-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 153379870
ethane;7-methyl-8-oxo-4-phenyl-2-piperidin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 142378367
N-(9-cyano-7-methyl-8-oxo-4-phenyl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazolin-2-yl)cyclohexanecarboxamide
CID 142378089
(6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131589
4-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-8-oxo-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 142378232
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57387199
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131920
1-(1,3-benzothiazol-2-yl)-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 153379778
2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile
CID 142397835
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
1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-[(2E)-1-iminopenta-2,4-dien-2-yl]-6-methyl-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 153379818

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 142378376) is 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is CC1C(=O)C(C#N)=CC2c3nc(-c4ccncc4)nc(Cc4ccccc4)c3CCC12.
What is the InChIKey of 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is WRFFHVDRCBEVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O/c1-16-20-7-8-21-23(13-17-5-3-2-4-6-17)29-26(18-9-11-28-12-10-18)30-24(21)22(20)14-19(15-27)25(16)31/h2-6,9-12,14,16,20,22H,7-8,13H2,1H3.
What are the key properties of 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-methyl-8-oxo-2-pyridin-4-yl-6,6a,7,10a-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).