3-(4-methylpiperazin-1-yl)isoquinoline

C14H17N3 — CID 13025568

IUPAC3-(4-methylpiperazin-1-yl)isoquinoline
SMILESCN1CCN(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C14H17N3/c1-16-6-8-17(9-7-16)14-10-12-4-2-3-5-13(12)11-15-14/h2-5,10-11H,6-9H2,1H3
InChIKeyCFMSRRKPZHTMEX-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.99
Rot. Bonds1

About 3-(4-methylpiperazin-1-yl)isoquinoline

3-(4-methylpiperazin-1-yl)isoquinoline (PubChem CID 13025568) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)isoquinoline.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)isoquinoline
PubChem CID13025568
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name3-(4-methylpiperazin-1-yl)isoquinoline
SMILESCN1CCN(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C14H17N3/c1-16-6-8-17(9-7-16)14-10-12-4-2-3-5-13(12)11-15-14/h2-5,10-11H,6-9H2,1H3
InChIKeyCFMSRRKPZHTMEX-UHFFFAOYSA-N
XLogP1.99
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)isoquinoline?
The IUPAC name of 3-(4-methylpiperazin-1-yl)isoquinoline (CID 13025568) is 3-(4-methylpiperazin-1-yl)isoquinoline.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)isoquinoline?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)isoquinoline is CN1CCN(c2cc3ccccc3cn2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)isoquinoline?
The InChIKey is CFMSRRKPZHTMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-16-6-8-17(9-7-16)14-10-12-4-2-3-5-13(12)11-15-14/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)isoquinoline?
3-(4-methylpiperazin-1-yl)isoquinoline has a molecular weight of 227.31 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)isoquinoline is sourced from PubChem (CID 13025568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).