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

C16H17ClN2O — CID 115687065

IUPAC1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide
SMILESO=C(NCCC1CCC1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H17ClN2O/c17-15-13-7-2-1-6-12(13)10-14(19-15)16(20)18-9-8-11-4-3-5-11/h1-2,6-7,10-11H,3-5,8-9H2,(H,18,20)
InChIKeyHZFNRIJYFSKONW-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.81
Rot. Bonds4

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

1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide (PubChem CID 115687065) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide
PubChem CID115687065
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide
SMILESO=C(NCCC1CCC1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H17ClN2O/c17-15-13-7-2-1-6-12(13)10-14(19-15)16(20)18-9-8-11-4-3-5-11/h1-2,6-7,10-11H,3-5,8-9H2,(H,18,20)
InChIKeyHZFNRIJYFSKONW-UHFFFAOYSA-N
XLogP3.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide
CID 106173624
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-[(1-hydroxycyclopentyl)methyl]isoquinoline-3-carboxamide
CID 65107488
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-amino-N-(cyclobutylmethyl)isoquinoline-3-carboxamide
CID 55041878
1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide
CID 115649159
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide
CID 103822716
6-(2-cyclobutylethylcarbamoyl)pyridine-2-carboxylic acid
CID 113479299
6-chloro-N-(2-cyclobutylethyl)pyridazine-3-carboxamide
CID 86026045

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide (CID 115687065) is 1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide is O=C(NCCC1CCC1)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide?
The InChIKey is HZFNRIJYFSKONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c17-15-13-7-2-1-6-12(13)10-14(19-15)16(20)18-9-8-11-4-3-5-11/h1-2,6-7,10-11H,3-5,8-9H2,(H,18,20).
What are the key properties of 1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide?
1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide has a molecular weight of 288.78 g/mol, XLogP of 3.81, 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-cyclobutylethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 115687065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).