1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide

C16H19ClN2O — CID 106765971

IUPAC1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide
SMILESCCCC(C)N(C)C(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H19ClN2O/c1-4-7-11(2)19(3)16(20)14-10-18-15(17)13-9-6-5-8-12(13)14/h5-6,8-11H,4,7H2,1-3H3
InChIKeyLZINXKJEHZYFID-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.15
Rot. Bonds4

About 1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide

1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide (PubChem CID 106765971) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide
PubChem CID106765971
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide
SMILESCCCC(C)N(C)C(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H19ClN2O/c1-4-7-11(2)19(3)16(20)14-10-18-15(17)13-9-6-5-8-12(13)14/h5-6,8-11H,4,7H2,1-3H3
InChIKeyLZINXKJEHZYFID-UHFFFAOYSA-N
XLogP4.15
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.15
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-methyl-N-pentan-2-ylisoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide (CID 106765971) is 1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide is CCCC(C)N(C)C(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide?
The InChIKey is LZINXKJEHZYFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-4-7-11(2)19(3)16(20)14-10-18-15(17)13-9-6-5-8-12(13)14/h5-6,8-11H,4,7H2,1-3H3.
What are the key properties of 1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide?
1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide has a molecular weight of 290.79 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 106765971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).