1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide

C15H17ClN2O2 — CID 115649059

IUPAC1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
SMILESCCOC(C)CNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H17ClN2O2/c1-3-20-10(2)9-17-15(19)13-8-11-6-4-5-7-12(11)14(16)18-13/h4-8,10H,3,9H2,1-2H3,(H,17,19)
InChIKeyQOWSZPHDFMOLML-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.04
Rot. Bonds5

About 1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide

1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide (PubChem CID 115649059) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
PubChem CID115649059
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
SMILESCCOC(C)CNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H17ClN2O2/c1-3-20-10(2)9-17-15(19)13-8-11-6-4-5-7-12(11)14(16)18-13/h4-8,10H,3,9H2,1-2H3,(H,17,19)
InChIKeyQOWSZPHDFMOLML-UHFFFAOYSA-N
XLogP3.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
CID 43372252
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
CID 62641651
1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
CID 104630197
1-chloro-N-(4-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 115968973
1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide
CID 103714433
1-(2-chlorophenyl)-N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 141187748
1-chloro-N-(1-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 64551993
1-chloro-N-[(1-hydroxycyclopentyl)methyl]isoquinoline-3-carboxamide
CID 65107488

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide (CID 115649059) is 1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide is CCOC(C)CNC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide?
The InChIKey is QOWSZPHDFMOLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-3-20-10(2)9-17-15(19)13-8-11-6-4-5-7-12(11)14(16)18-13/h4-8,10H,3,9H2,1-2H3,(H,17,19).
What are the key properties of 1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide?
1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide has a molecular weight of 292.77 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 115649059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).