1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine

C17H16ClN3 — CID 56713738

IUPAC1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
SMILESCN(Cc1ccc(Cl)nc1)Cc1cccc2cnccc12
InChIInChI=1S/C17H16ClN3/c1-21(11-13-5-6-17(18)20-9-13)12-15-4-2-3-14-10-19-8-7-16(14)15/h2-10H,11-12H2,1H3
InChIKeyOGRPSWLXLPEHGU-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.92
Rot. Bonds4

About 1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine

1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine (PubChem CID 56713738) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
PubChem CID56713738
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
SMILESCN(Cc1ccc(Cl)nc1)Cc1cccc2cnccc12
InChIInChI=1S/C17H16ClN3/c1-21(11-13-5-6-17(18)20-9-13)12-15-4-2-3-14-10-19-8-7-16(14)15/h2-10H,11-12H2,1H3
InChIKeyOGRPSWLXLPEHGU-UHFFFAOYSA-N
XLogP3.92
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine (CID 56713738) is 1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine is CN(Cc1ccc(Cl)nc1)Cc1cccc2cnccc12.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine?
The InChIKey is OGRPSWLXLPEHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-21(11-13-5-6-17(18)20-9-13)12-15-4-2-3-14-10-19-8-7-16(14)15/h2-10H,11-12H2,1H3.
What are the key properties of 1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine?
1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine has a molecular weight of 297.79 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine is sourced from PubChem (CID 56713738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).