(10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C29H28N4O2 — CID 175402282

IUPAC(10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCC1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCCC4)c3CCC12
InChIInChI=1S/C29H28N4O2/c1-17-23-12-11-22-26(29(23,2)15-18(16-30)25(17)34)32-27(33-28(22)35-19-7-3-4-8-19)21-13-14-31-24-10-6-5-9-20(21)24/h5-6,9-10,13-15,17,19,23H,3-4,7-8,11-12H2,1-2H3/t17?,23?,29-/m1/s1
InChIKeyFKODUJLRKWHTCI-VBGOTTQDSA-N
MW464.57 g/mol
LogP5.50
Rot. Bonds3

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

(10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 175402282) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID175402282
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCC1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCCC4)c3CCC12
InChIInChI=1S/C29H28N4O2/c1-17-23-12-11-22-26(29(23,2)15-18(16-30)25(17)34)32-27(33-28(22)35-19-7-3-4-8-19)21-13-14-31-24-10-6-5-9-20(21)24/h5-6,9-10,13-15,17,19,23H,3-4,7-8,11-12H2,1-2H3/t17?,23?,29-/m1/s1
InChIKeyFKODUJLRKWHTCI-VBGOTTQDSA-N
XLogP5.50
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 ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(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)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131891
(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
(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
(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
(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
(6aR,7R,10aS)-2-cyclohexyl-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502774
4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 77393181
(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
(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 67990354

Frequently Asked Questions

What is the IUPAC name of (10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 175402282) is (10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CC1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCCC4)c3CCC12.
What is the InChIKey of (10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is FKODUJLRKWHTCI-VBGOTTQDSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-17-23-12-11-22-26(29(23,2)15-18(16-30)25(17)34)32-27(33-28(22)35-19-7-3-4-8-19)21-13-14-31-24-10-6-5-9-20(21)24/h5-6,9-10,13-15,17,19,23H,3-4,7-8,11-12H2,1-2H3/t17?,23?,29-/m1/s1.
What are the key properties of (10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 175402282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).