7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione

C22H19ClN4O2 — CID 171902625

IUPAC7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2CC(c3ccccc3Cl)CNC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C22H19ClN4O2/c23-17-8-4-3-6-15(17)14-9-18-20(25-11-14)21(28)27(22(29)26-18)19-12-24-10-13-5-1-2-7-16(13)19/h1-8,10,12,14,18,20,25H,9,11H2,(H,26,29)
InChIKeySAFQPFKHHSGGOO-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.46
Rot. Bonds2

About 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione

7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902625) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID171902625
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2CC(c3ccccc3Cl)CNC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C22H19ClN4O2/c23-17-8-4-3-6-15(17)14-9-18-20(25-11-14)21(28)27(22(29)26-18)19-12-24-10-13-5-1-2-7-16(13)19/h1-8,10,12,14,18,20,25H,9,11H2,(H,26,29)
InChIKeySAFQPFKHHSGGOO-UHFFFAOYSA-N
XLogP3.46
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-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
7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902825
7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902883
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-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
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-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
2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
CID 171902896
5-(4-bromophenyl)-3-isoquinolin-4-ylimidazolidine-2,4-dione
CID 166329475
6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903265
2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione
CID 166098596

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione is O=C1NC2CC(c3ccccc3Cl)CNC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is SAFQPFKHHSGGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c23-17-8-4-3-6-15(17)14-9-18-20(25-11-14)21(28)27(22(29)26-18)19-12-24-10-13-5-1-2-7-16(13)19/h1-8,10,12,14,18,20,25H,9,11H2,(H,26,29).
What are the key properties of 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione?
7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 406.87 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).