1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid

C15H19N3O2 — CID 106766513

IUPAC1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
SMILESCN(C)CCCNc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C15H19N3O2/c1-18(2)9-5-8-16-14-12-7-4-3-6-11(12)13(10-17-14)15(19)20/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyYGOSDDVLOQHVGC-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.30
Rot. Bonds6

About 1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid

1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid (PubChem CID 106766513) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
PubChem CID106766513
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
SMILESCN(C)CCCNc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C15H19N3O2/c1-18(2)9-5-8-16-14-12-7-4-3-6-11(12)13(10-17-14)15(19)20/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyYGOSDDVLOQHVGC-UHFFFAOYSA-N
XLogP2.30
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917
N-[3-(dimethylamino)propyl]-1-hydrazinylisoquinoline-4-carboxamide
CID 106773595
1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
CID 106767433
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
4-[3-(dimethylamino)propylamino]-3H-pyrrolo[2,3-c]quinoline-1-carboxylic acid
CID 170672708
1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106766900
1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
CID 106766757
N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 45488377
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106373085
2-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 29033562
4-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]quinoxaline-3-carboxylic acid
CID 21426004

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid (CID 106766513) is 1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid is CN(C)CCCNc1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid?
The InChIKey is YGOSDDVLOQHVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-18(2)9-5-8-16-14-12-7-4-3-6-11(12)13(10-17-14)15(19)20/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid?
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).