3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide

C16H16ClN3O3 — CID 173252085

IUPAC3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide
SMILESCOc1cc2ccncc2cc1C(Cl)C1CCN(C(N)=O)C1=O
InChIInChI=1S/C16H16ClN3O3/c1-23-13-7-9-2-4-19-8-10(9)6-12(13)14(17)11-3-5-20(15(11)21)16(18)22/h2,4,6-8,11,14H,3,5H2,1H3,(H2,18,22)
InChIKeyIEUKLDYWEUBKBE-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.45
Rot. Bonds3

About 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide

3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide (PubChem CID 173252085) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide
PubChem CID173252085
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide
SMILESCOc1cc2ccncc2cc1C(Cl)C1CCN(C(N)=O)C1=O
InChIInChI=1S/C16H16ClN3O3/c1-23-13-7-9-2-4-19-8-10(9)6-12(13)14(17)11-3-5-20(15(11)21)16(18)22/h2,4,6-8,11,14H,3,5H2,1H3,(H2,18,22)
InChIKeyIEUKLDYWEUBKBE-UHFFFAOYSA-N
XLogP2.45
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-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 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide?
The IUPAC name of 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide (CID 173252085) is 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide?
The canonical SMILES for 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide is COc1cc2ccncc2cc1C(Cl)C1CCN(C(N)=O)C1=O.
What is the InChIKey of 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide?
The InChIKey is IEUKLDYWEUBKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-23-13-7-9-2-4-19-8-10(9)6-12(13)14(17)11-3-5-20(15(11)21)16(18)22/h2,4,6-8,11,14H,3,5H2,1H3,(H2,18,22).
What are the key properties of 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide?
3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide has a molecular weight of 333.78 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidine-1-carboxamide is sourced from PubChem (CID 173252085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).