1-(dimethylamino)isoquinoline-3-carboxylic acid

C12H12N2O2 — CID 43166521

IUPAC1-(dimethylamino)isoquinoline-3-carboxylic acid
SMILESCN(C)c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C12H12N2O2/c1-14(2)11-9-6-4-3-5-8(9)7-10(13-11)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyOZYIJBAXHPFEKI-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.00
Rot. Bonds2

About 1-(dimethylamino)isoquinoline-3-carboxylic acid

1-(dimethylamino)isoquinoline-3-carboxylic acid (PubChem CID 43166521) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(dimethylamino)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(dimethylamino)isoquinoline-3-carboxylic acid
PubChem CID43166521
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-(dimethylamino)isoquinoline-3-carboxylic acid
SMILESCN(C)c1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C12H12N2O2/c1-14(2)11-9-6-4-3-5-8(9)7-10(13-11)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyOZYIJBAXHPFEKI-UHFFFAOYSA-N
XLogP2.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Quinaldic Acid
CID 7124
Isoquinoline-3-carboxylic acid
CID 124656
2-(Piperidin-1-yl)quinoline-4-carboxylic acid
CID 230593
Isoquinoline-1-carboxylic acid
CID 68092
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
5,6,7,8-Tetrahydro-1,8-naphthyridine-2-carboxylic acid
CID 51358533
2-Methylquinazoline-4-carboxylic acid
CID 362511
3-Isoquinolinecarboxylic acid hydrate
CID 2736704
4-(4-(Dimethylamino)phenyl)pyridine-2,6-dicarboxylic acid
CID 102499912
4-(3-(Dimethylamino)phenyl)pyridine-2,6-dicarboxylic acid
CID 137660830

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(dimethylamino)isoquinoline-3-carboxylic acid (CID 43166521) is 1-(dimethylamino)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(dimethylamino)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(dimethylamino)isoquinoline-3-carboxylic acid is CN(C)c1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-(dimethylamino)isoquinoline-3-carboxylic acid?
The InChIKey is OZYIJBAXHPFEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-14(2)11-9-6-4-3-5-8(9)7-10(13-11)12(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 1-(dimethylamino)isoquinoline-3-carboxylic acid?
1-(dimethylamino)isoquinoline-3-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 43166521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).