(10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C33H30N4O — CID 175402294

IUPAC(10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCC(C)c1cccc(-c2nc(-c3ccnc4ccccc34)nc3c2CCC2C(C)C(=O)C(C#N)=C[C@@]32C)c1
InChIInChI=1S/C33H30N4O/c1-19(2)21-8-7-9-22(16-21)29-26-12-13-27-20(3)30(38)23(18-34)17-33(27,4)31(26)37-32(36-29)25-14-15-35-28-11-6-5-10-24(25)28/h5-11,14-17,19-20,27H,12-13H2,1-4H3/t20?,27?,33-/m1/s1
InChIKeyOVQVLTAZQMWBQA-ZGTFWFRGSA-N
MW498.63 g/mol
LogP6.97
Rot. Bonds3

About (10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 175402294) has the molecular formula C33H30N4O and a molecular weight of 498.63 g/mol. Its IUPAC name is (10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID175402294
Molecular FormulaC33H30N4O
Molecular Weight498.63 g/mol
Exact Mass498.24
IUPAC Name(10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCC(C)c1cccc(-c2nc(-c3ccnc4ccccc34)nc3c2CCC2C(C)C(=O)C(C#N)=C[C@@]32C)c1
InChIInChI=1S/C33H30N4O/c1-19(2)21-8-7-9-22(16-21)29-26-12-13-27-20(3)30(38)23(18-34)17-33(27,4)31(26)37-32(36-29)25-14-15-35-28-11-6-5-10-24(25)28/h5-11,14-17,19-20,27H,12-13H2,1-4H3/t20?,27?,33-/m1/s1
InChIKeyOVQVLTAZQMWBQA-ZGTFWFRGSA-N
XLogP6.97
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-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)-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)-2-cyclohexyl-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502774
(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
(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
(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)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502866
(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
(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)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131833
3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
CID 135131951

Frequently Asked Questions

What is the IUPAC name of (10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (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) is (10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CC(C)c1cccc(-c2nc(-c3ccnc4ccccc34)nc3c2CCC2C(C)C(=O)C(C#N)=C[C@@]32C)c1.
What is the InChIKey of (10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is OVQVLTAZQMWBQA-ZGTFWFRGSA-N. The full InChI is InChI=1S/C33H30N4O/c1-19(2)21-8-7-9-22(16-21)29-26-12-13-27-20(3)30(38)23(18-34)17-33(27,4)31(26)37-32(36-29)25-14-15-35-28-11-6-5-10-24(25)28/h5-11,14-17,19-20,27H,12-13H2,1-4H3/t20?,27?,33-/m1/s1.
What are the key properties of (10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 498.63 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-7,10a-dimethyl-8-oxo-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 175402294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).