6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide

C23H19ClN4O3 — CID 169423307

IUPAC6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C23H19ClN4O3/c24-14-5-6-16-17(9-14)18(12-28(23(16)31)20-7-8-26-22(20)30)21(29)27-19-11-25-10-13-3-1-2-4-15(13)19/h1-6,9-11,18,20H,7-8,12H2,(H,26,30)(H,27,29)
InChIKeySUXCMYZNFYBWTD-UHFFFAOYSA-N
MW434.88 g/mol
LogP2.95
Rot. Bonds3

About 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423307) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423307
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C23H19ClN4O3/c24-14-5-6-16-17(9-14)18(12-28(23(16)31)20-7-8-26-22(20)30)21(29)27-19-11-25-10-13-3-1-2-4-15(13)19/h1-6,9-11,18,20H,7-8,12H2,(H,26,30)(H,27,29)
InChIKeySUXCMYZNFYBWTD-UHFFFAOYSA-N
XLogP2.95
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide 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 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide (CID 169423307) is 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide is O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SUXCMYZNFYBWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c24-14-5-6-16-17(9-14)18(12-28(23(16)31)20-7-8-26-22(20)30)21(29)27-19-11-25-10-13-3-1-2-4-15(13)19/h1-6,9-11,18,20H,7-8,12H2,(H,26,30)(H,27,29).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 434.88 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-isoquinolin-4-yl-1-oxo-2-(2-oxopyrrolidin-3-yl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).