1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide

C15H15ClN2O — CID 115649159

IUPAC1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide
SMILESCN(C(=O)c1cc2ccccc2c(Cl)n1)C1CCC1
InChIInChI=1S/C15H15ClN2O/c1-18(11-6-4-7-11)15(19)13-9-10-5-2-3-8-12(10)14(16)17-13/h2-3,5,8-9,11H,4,6-7H2,1H3
InChIKeyOIWZYATZWIXGNN-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.51
Rot. Bonds2

About 1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide

1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide (PubChem CID 115649159) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide
PubChem CID115649159
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide
SMILESCN(C(=O)c1cc2ccccc2c(Cl)n1)C1CCC1
InChIInChI=1S/C15H15ClN2O/c1-18(11-6-4-7-11)15(19)13-9-10-5-2-3-8-12(10)14(16)17-13/h2-3,5,8-9,11H,4,6-7H2,1H3
InChIKeyOIWZYATZWIXGNN-UHFFFAOYSA-N
XLogP3.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide (CID 115649159) is 1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide is CN(C(=O)c1cc2ccccc2c(Cl)n1)C1CCC1.
What is the InChIKey of 1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide?
The InChIKey is OIWZYATZWIXGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c1-18(11-6-4-7-11)15(19)13-9-10-5-2-3-8-12(10)14(16)17-13/h2-3,5,8-9,11H,4,6-7H2,1H3.
What are the key properties of 1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide?
1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide has a molecular weight of 274.75 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 115649159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).