7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C24H22ClN3O3 — CID 171902825

IUPAC7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc2cncc(N3C(=O)NC4CC(c5ccccc5Cl)CCC4C3=O)c2c1
InChIInChI=1S/C24H22ClN3O3/c1-31-16-8-6-15-12-26-13-22(19(15)11-16)28-23(29)18-9-7-14(10-21(18)27-24(28)30)17-4-2-3-5-20(17)25/h2-6,8,11-14,18,21H,7,9-10H2,1H3,(H,27,30)
InChIKeyNTEACCBDTSHINT-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.91
Rot. Bonds3

About 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902825) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902825
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc2cncc(N3C(=O)NC4CC(c5ccccc5Cl)CCC4C3=O)c2c1
InChIInChI=1S/C24H22ClN3O3/c1-31-16-8-6-15-12-26-13-22(19(15)11-16)28-23(29)18-9-7-14(10-21(18)27-24(28)30)17-4-2-3-5-20(17)25/h2-6,8,11-14,18,21H,7,9-10H2,1H3,(H,27,30)
InChIKeyNTEACCBDTSHINT-UHFFFAOYSA-N
XLogP4.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902698
2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
CID 171902896
7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902997
7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902883
7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902998
7-(6-chloro-2-fluoro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902910
7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione
CID 171902625
2-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenoxy]acetamide
CID 171902685
5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide
CID 171902773
7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902782
7-(2-chloro-6-imidazo[1,2-a]pyridin-6-ylphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902739
methyl 4-[2-(2-chlorophenyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]isoquinoline-6-carboxylate
CID 171502926

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902825) is 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1ccc2cncc(N3C(=O)NC4CC(c5ccccc5Cl)CCC4C3=O)c2c1.
What is the InChIKey of 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is NTEACCBDTSHINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-31-16-8-6-15-12-26-13-22(19(15)11-16)28-23(29)18-9-7-14(10-21(18)27-24(28)30)17-4-2-3-5-20(17)25/h2-6,8,11-14,18,21H,7,9-10H2,1H3,(H,27,30).
What are the key properties of 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 435.91 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).