1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide

C15H15ClN2O2 — CID 106765879

IUPAC1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H15ClN2O2/c16-14-12-6-2-1-5-11(12)13(9-17-14)15(19)18-8-10-4-3-7-20-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19)
InChIKeyQKHUCQSVEKVTGU-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.80
Rot. Bonds3

About 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide

1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 106765879) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide
PubChem CID106765879
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H15ClN2O2/c16-14-12-6-2-1-5-11(12)13(9-17-14)15(19)18-8-10-4-3-7-20-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19)
InChIKeyQKHUCQSVEKVTGU-UHFFFAOYSA-N
XLogP2.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-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

Related Compounds

2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]naphthalene-1-carboxamide
CID 689145
4-chloro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81225863
2-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 1294028
N-(oxolan-2-ylmethyl)-5-phenylpyridine-2-carboxamide
CID 110683568
8-bromo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 95741072
1-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 156601815
N-[[(2S)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 686682
N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide
CID 4877074
1-methyl-N-[[(2S)-oxan-2-yl]methyl]indole-3-carboxamide
CID 94201114
N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]naphthalene-1-carboxamide
CID 1319633
2-oxo-N-(oxolan-2-ylmethyl)-1H-quinoline-4-carboxamide
CID 2977759

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide (CID 106765879) is 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide is O=C(NCC1CCCO1)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is QKHUCQSVEKVTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c16-14-12-6-2-1-5-11(12)13(9-17-14)15(19)18-8-10-4-3-7-20-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,19).
What are the key properties of 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide?
1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 290.75 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106765879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).