1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide

C17H17ClN2O — CID 106173624

IUPAC1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide
SMILESO=C(NCCC1=CCCC1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C17H17ClN2O/c18-16-14-8-4-3-7-13(14)11-15(20-16)17(21)19-10-9-12-5-1-2-6-12/h3-5,7-8,11H,1-2,6,9-10H2,(H,19,21)
InChIKeyZFGCPZRNLLYQHR-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.12
Rot. Bonds4

About 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide

1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide (PubChem CID 106173624) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide
PubChem CID106173624
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide
SMILESO=C(NCCC1=CCCC1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C17H17ClN2O/c18-16-14-8-4-3-7-13(14)11-15(20-16)17(21)19-10-9-12-5-1-2-6-12/h3-5,7-8,11H,1-2,6,9-10H2,(H,19,21)
InChIKeyZFGCPZRNLLYQHR-UHFFFAOYSA-N
XLogP4.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-amino-N-[2-(cyclopenten-1-yl)ethyl]quinoline-2-carboxamide
CID 103843001
6-chloro-N-[2-(cyclopenten-1-yl)ethyl]pyridine-2-carboxamide
CID 103842433
2-chloro-N-[2-(cyclopenten-1-yl)ethyl]quinoline-4-carboxamide
CID 103842397
1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide
CID 115687065
1-chloro-N-[(1-hydroxycyclopentyl)methyl]isoquinoline-3-carboxamide
CID 65107488
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-phenylpyridine-2,6-dicarboxamide
CID 109095600
1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
CID 62641651
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
2-[(2-chlorophenyl)methylamino]-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323392
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide
CID 103822716
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(2-fluorophenyl)pyridine-2,6-dicarboxamide
CID 109095616

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide (CID 106173624) is 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide is O=C(NCCC1=CCCC1)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide?
The InChIKey is ZFGCPZRNLLYQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-16-14-8-4-3-7-13(14)11-15(20-16)17(21)19-10-9-12-5-1-2-6-12/h3-5,7-8,11H,1-2,6,9-10H2,(H,19,21).
What are the key properties of 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide?
1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide has a molecular weight of 300.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 106173624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).