(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C29H28N4O2 — CID 146502891

IUPAC(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(OC3CCC3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C29H28N4O2/c1-16-13-22(20-9-4-5-10-24(20)31-16)27-32-26-21(28(33-27)35-19-7-6-8-19)11-12-23-17(2)25(34)18(15-30)14-29(23,26)3/h4-5,9-10,13-14,17,19,23H,6-8,11-12H2,1-3H3/t17-,23-,29-/m1/s1
InChIKeyPIPHBSPEYJJVGC-QZZDXIJXSA-N
MW464.57 g/mol
LogP5.42
Rot. Bonds3

About (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502891) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID146502891
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(OC3CCC3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C29H28N4O2/c1-16-13-22(20-9-4-5-10-24(20)31-16)27-32-26-21(28(33-27)35-19-7-6-8-19)11-12-23-17(2)25(34)18(15-30)14-29(23,26)3/h4-5,9-10,13-14,17,19,23H,6-8,11-12H2,1-3H3/t17-,23-,29-/m1/s1
InChIKeyPIPHBSPEYJJVGC-QZZDXIJXSA-N
XLogP5.42
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 175402282
(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 147689958
(6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131742
(6aR,7R,10aS)-2-cyclohexyl-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502774
(10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 175402294
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131614
4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 77393181
(6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 153485427
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 152929266
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57384148
(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378155
2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 77393164

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502891) is (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is Cc1cc(-c2nc(OC3CCC3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1.
What is the InChIKey of (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is PIPHBSPEYJJVGC-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-16-13-22(20-9-4-5-10-24(20)31-16)27-32-26-21(28(33-27)35-19-7-6-8-19)11-12-23-17(2)25(34)18(15-30)14-29(23,26)3/h4-5,9-10,13-14,17,19,23H,6-8,11-12H2,1-3H3/t17-,23-,29-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).