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

C21H20N4O — CID 77393229

IUPAC7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)c3nc(-c4ccncc4)ncc3CCC12
InChIInChI=1S/C21H20N4O/c1-20(2)16-5-4-14-12-24-19(13-6-8-23-9-7-13)25-17(14)21(16,3)10-15(11-22)18(20)26/h6-10,12,16H,4-5H2,1-3H3
InChIKeyDSPSILXGNFXEFS-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.42
Rot. Bonds1

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

7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 77393229) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID77393229
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2(C)c3nc(-c4ccncc4)ncc3CCC12
InChIInChI=1S/C21H20N4O/c1-20(2)16-5-4-14-12-24-19(13-6-8-23-9-7-13)25-17(14)21(16,3)10-15(11-22)18(20)26/h6-10,12,16H,4-5H2,1-3H3
InChIKeyDSPSILXGNFXEFS-UHFFFAOYSA-N
XLogP3.42
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 77393232
(6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 67990382
7,7,10a-trimethyl-8-oxo-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 76532697
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 67990399
2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76533920
2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 77393160
(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57384384
3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
CID 118291739
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
(6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118290956
(5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 134231791

Frequently Asked Questions

What is the IUPAC name of 7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of 7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 77393229) is 7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for 7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for 7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is CC1(C)C(=O)C(C#N)=CC2(C)c3nc(-c4ccncc4)ncc3CCC12.
What is the InChIKey of 7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is DSPSILXGNFXEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-20(2)16-5-4-14-12-24-19(13-6-8-23-9-7-13)25-17(14)21(16,3)10-15(11-22)18(20)26/h6-10,12,16H,4-5H2,1-3H3.
What are the key properties of 7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile?
7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 344.42 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 77393229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).