5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine

C16H23N5 — CID 60924256

IUPAC5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine
SMILESCN1CCN(CCNc2ccc(N)c3cnccc23)CC1
InChIInChI=1S/C16H23N5/c1-20-8-10-21(11-9-20)7-6-19-16-3-2-15(17)14-12-18-5-4-13(14)16/h2-5,12,19H,6-11,17H2,1H3
InChIKeyPTGHILLFKGLXNL-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.48
Rot. Bonds4

About 5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine

5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine (PubChem CID 60924256) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine
PubChem CID60924256
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine
SMILESCN1CCN(CCNc2ccc(N)c3cnccc23)CC1
InChIInChI=1S/C16H23N5/c1-20-8-10-21(11-9-20)7-6-19-16-3-2-15(17)14-12-18-5-4-13(14)16/h2-5,12,19H,6-11,17H2,1H3
InChIKeyPTGHILLFKGLXNL-UHFFFAOYSA-N
XLogP1.48
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

8-N-(2-piperidin-1-ylethyl)isoquinoline-5,8-diamine
CID 103137737
5-N-butylisoquinoline-5,8-diamine
CID 43448702
5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine
CID 80680760
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
3-N-[2-(azetidin-1-yl)ethyl]pyridine-3,4-diamine
CID 164651945
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
2-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diamine
CID 22184577
1-[4-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60502760
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347
2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
CID 83201721
3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea
CID 83115992

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine?
The IUPAC name of 5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine (CID 60924256) is 5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine is CN1CCN(CCNc2ccc(N)c3cnccc23)CC1.
What is the InChIKey of 5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine?
The InChIKey is PTGHILLFKGLXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-20-8-10-21(11-9-20)7-6-19-16-3-2-15(17)14-12-18-5-4-13(14)16/h2-5,12,19H,6-11,17H2,1H3.
What are the key properties of 5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine?
5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine has a molecular weight of 285.39 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 60924256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).