1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide

C15H17ClN2O2 — CID 115747963

IUPAC1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide
SMILESCC(O)CCN(C)C(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H17ClN2O2/c1-10(19)7-8-18(2)15(20)13-9-11-5-3-4-6-12(11)14(16)17-13/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyWGEUZRBRJUOAKL-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.73
Rot. Bonds4

About 1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide

1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide (PubChem CID 115747963) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide
PubChem CID115747963
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide
SMILESCC(O)CCN(C)C(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H17ClN2O2/c1-10(19)7-8-18(2)15(20)13-9-11-5-3-4-6-12(11)14(16)17-13/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyWGEUZRBRJUOAKL-UHFFFAOYSA-N
XLogP2.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.73
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

1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide
CID 61216465
1-(ethylamino)-N-(2-hydroxypropyl)-N-methylisoquinoline-3-carboxamide
CID 62337215
N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide
CID 43343375
6-bromo-N-(3-hydroxybutyl)-N-methylpyridine-2-carboxamide
CID 103916984
1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide
CID 115649159
1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
CID 62641651
1-amino-N-methyl-N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 62156475
N-(3-hydroxybutyl)-N-methyl-2-naphthalen-1-ylacetamide
CID 111695871
1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
CID 43372252
1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
CID 115649059
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide
CID 103827200

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide (CID 115747963) is 1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide is CC(O)CCN(C)C(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide?
The InChIKey is WGEUZRBRJUOAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-10(19)7-8-18(2)15(20)13-9-11-5-3-4-6-12(11)14(16)17-13/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of 1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide?
1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide has a molecular weight of 292.77 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 115747963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).