4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile

C20H17ClN2O4 — CID 68718313

IUPAC4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(Cl)c3)c2c1
InChIInChI=1S/C20H17ClN2O4/c1-27-15-5-6-16-17(8-15)19(12-3-2-4-13(21)7-12)18(9-22)23(20(16)26)10-14(25)11-24/h2-8,14,24-25H,10-11H2,1H3
InChIKeyBXGPRHKDHDIJHR-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.56
Rot. Bonds5

About 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile

4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile (PubChem CID 68718313) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
PubChem CID68718313
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(Cl)c3)c2c1
InChIInChI=1S/C20H17ClN2O4/c1-27-15-5-6-16-17(8-15)19(12-3-2-4-13(21)7-12)18(9-22)23(20(16)26)10-14(25)11-24/h2-8,14,24-25H,10-11H2,1H3
InChIKeyBXGPRHKDHDIJHR-UHFFFAOYSA-N
XLogP2.56
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile (CID 68718313) is 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile is COc1ccc2c(=O)n(CC(O)CO)c(C#N)c(-c3cccc(Cl)c3)c2c1.
What is the InChIKey of 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
The InChIKey is BXGPRHKDHDIJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-27-15-5-6-16-17(8-15)19(12-3-2-4-13(21)7-12)18(9-22)23(20(16)26)10-14(25)11-24/h2-8,14,24-25H,10-11H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile has a molecular weight of 384.82 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile is sourced from PubChem (CID 68718313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).