(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine

C16H21ClN4 — CID 68747598

IUPAC(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(N2CCN(C)CC2)n1
InChIInChI=1S/C16H21ClN4/c1-11(18)14-10-12-4-3-5-13(17)15(12)16(19-14)21-8-6-20(2)7-9-21/h3-5,10-11H,6-9,18H2,1-2H3/t11-/m0/s1
InChIKeyOAPYADJOFVUMGA-NSHDSACASA-N
MW304.82 g/mol
LogP2.66
Rot. Bonds2

About (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine

(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine (PubChem CID 68747598) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine
PubChem CID68747598
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(N2CCN(C)CC2)n1
InChIInChI=1S/C16H21ClN4/c1-11(18)14-10-12-4-3-5-13(17)15(12)16(19-14)21-8-6-20(2)7-9-21/h3-5,10-11H,6-9,18H2,1-2H3/t11-/m0/s1
InChIKeyOAPYADJOFVUMGA-NSHDSACASA-N
XLogP2.66
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine?
The IUPAC name of (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine (CID 68747598) is (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine.
What is the SMILES notation for (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine?
The canonical SMILES for (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine is C[C@H](N)c1cc2cccc(Cl)c2c(N2CCN(C)CC2)n1.
What is the InChIKey of (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine?
The InChIKey is OAPYADJOFVUMGA-NSHDSACASA-N. The full InChI is InChI=1S/C16H21ClN4/c1-11(18)14-10-12-4-3-5-13(17)15(12)16(19-14)21-8-6-20(2)7-9-21/h3-5,10-11H,6-9,18H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine?
(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine has a molecular weight of 304.82 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine is sourced from PubChem (CID 68747598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).