1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid

C15H18N2O2 — CID 43166513

IUPAC1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid
SMILESCCCCN(C)c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H18N2O2/c1-3-4-9-17(2)14-12-8-6-5-7-11(12)10-13(16-14)15(18)19/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyRDCIOBZJCSMYDY-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.17
Rot. Bonds5

About 1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid

1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid (PubChem CID 43166513) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid
PubChem CID43166513
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid
SMILESCCCCN(C)c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H18N2O2/c1-3-4-9-17(2)14-12-8-6-5-7-11(12)10-13(16-14)15(18)19/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyRDCIOBZJCSMYDY-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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Related Compounds

Isoquinoline-3-carboxylic acid
CID 124656
2-(Piperidin-1-yl)quinoline-4-carboxylic acid
CID 230593
1,8-Naphthyridine-2-carboxylic acid
CID 735156
2-(Morpholin-4-yl)quinoline-4-carboxylic acid
CID 230788
1h-Pyrrolo[2,3-b]pyridine-6-carboxylic acid,3-cyclohexyl-1-methyl-2-phenyl-
CID 514293
2-Methylquinazoline-4-carboxylic acid
CID 362511
6-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyridine-2-carboxylic acid
CID 117614487
5,6,7,8-Tetrahydro-1,8-naphthyridine-2-carboxylic acid
CID 51358533
3-Isoquinolinecarboxylic acid hydrate
CID 2736704
6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methylpyridine-2-carboxylic acid
CID 122181977
6-[2-(Dimethylamino)ethylamino]phenanthridine-3-carboxylic acid
CID 57664244
5-[3-(Cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylpyridine-2-carboxylic acid
CID 68095345

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid (CID 43166513) is 1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid is CCCCN(C)c1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid?
The InChIKey is RDCIOBZJCSMYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-4-9-17(2)14-12-8-6-5-7-11(12)10-13(16-14)15(18)19/h5-8,10H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid?
1-[butyl(methyl)amino]isoquinoline-3-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-3-carboxylic acid is sourced from PubChem (CID 43166513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).