1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid

C15H17N3O2 — CID 106766477

IUPAC1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
SMILESCN1CCN(c2ncc(C(=O)O)c3ccccc23)CC1
InChIInChI=1S/C15H17N3O2/c1-17-6-8-18(9-7-17)14-12-5-3-2-4-11(12)13(10-16-14)15(19)20/h2-5,10H,6-9H2,1H3,(H,19,20)
InChIKeyBDSKAZQIAHFXDZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.68
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid

1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid (PubChem CID 106766477) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
PubChem CID106766477
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
SMILESCN1CCN(c2ncc(C(=O)O)c3ccccc23)CC1
InChIInChI=1S/C15H17N3O2/c1-17-6-8-18(9-7-17)14-12-5-3-2-4-11(12)13(10-16-14)15(19)20/h2-5,10H,6-9H2,1H3,(H,19,20)
InChIKeyBDSKAZQIAHFXDZ-UHFFFAOYSA-N
XLogP1.68
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid (CID 106766477) is 1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid is CN1CCN(c2ncc(C(=O)O)c3ccccc23)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid?
The InChIKey is BDSKAZQIAHFXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-17-6-8-18(9-7-17)14-12-5-3-2-4-11(12)13(10-16-14)15(19)20/h2-5,10H,6-9H2,1H3,(H,19,20).
What are the key properties of 1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid?
1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).