1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid

C15H18N2O2 — CID 21085178

IUPAC1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid
SMILESCCCCN(C)c1nccc2ccc(C(=O)O)cc12
InChIInChI=1S/C15H18N2O2/c1-3-4-9-17(2)14-13-10-12(15(18)19)6-5-11(13)7-8-16-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyCOFFLZWOAJZHEW-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.17
Rot. Bonds5

About 1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid

1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid (PubChem CID 21085178) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid
PubChem CID21085178
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid
SMILESCCCCN(C)c1nccc2ccc(C(=O)O)cc12
InChIInChI=1S/C15H18N2O2/c1-3-4-9-17(2)14-13-10-12(15(18)19)6-5-11(13)7-8-16-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyCOFFLZWOAJZHEW-UHFFFAOYSA-N
XLogP3.17
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid?
The IUPAC name of 1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid (CID 21085178) is 1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid?
The canonical SMILES for 1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid is CCCCN(C)c1nccc2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid?
The InChIKey is COFFLZWOAJZHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-4-9-17(2)14-13-10-12(15(18)19)6-5-11(13)7-8-16-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid?
1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(methyl)amino]isoquinoline-7-carboxylic acid is sourced from PubChem (CID 21085178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).