1-propan-2-ylisoquinoline-5-carboxylic acid

C13H13NO2 — CID 178019104

IUPAC1-propan-2-ylisoquinoline-5-carboxylic acid
SMILESCC(C)c1nccc2c(C(=O)O)cccc12
InChIInChI=1S/C13H13NO2/c1-8(2)12-10-4-3-5-11(13(15)16)9(10)6-7-14-12/h3-8H,1-2H3,(H,15,16)
InChIKeyAVKRDYCVIKZMTN-UHFFFAOYSA-N
MW215.25 g/mol
LogP3.06
Rot. Bonds2

About 1-propan-2-ylisoquinoline-5-carboxylic acid

1-propan-2-ylisoquinoline-5-carboxylic acid (PubChem CID 178019104) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-propan-2-ylisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylisoquinoline-5-carboxylic acid
PubChem CID178019104
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-propan-2-ylisoquinoline-5-carboxylic acid
SMILESCC(C)c1nccc2c(C(=O)O)cccc12
InChIInChI=1S/C13H13NO2/c1-8(2)12-10-4-3-5-11(13(15)16)9(10)6-7-14-12/h3-8H,1-2H3,(H,15,16)
InChIKeyAVKRDYCVIKZMTN-UHFFFAOYSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid
CID 82571117
1-chloroisoquinoline-5-carboxylic acid
CID 21192483
1-methoxyisoquinoline-5-carboxylic acid
CID 82569725
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
1-[2-(dimethylamino)ethoxy]isoquinoline-5-carboxylic acid
CID 82569729
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-5-carboxylic acid
CID 82571116
2-methyl-1-(2-propan-2-yl-3-pyridinyl)propan-1-one
CID 176935005
1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid
CID 82571100
4-methylquinoline-8-carboxylic acid
CID 12597844
5-propan-2-yl-2,6-naphthyridin-1-amine
CID 163390323
2-(1-pentan-2-ylisoquinolin-5-yl)acetic acid
CID 20533934
5-(dihydroxymethyl)naphthalene-1-carboxylic acid
CID 166764959

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylisoquinoline-5-carboxylic acid?
The IUPAC name of 1-propan-2-ylisoquinoline-5-carboxylic acid (CID 178019104) is 1-propan-2-ylisoquinoline-5-carboxylic acid.
What is the SMILES notation for 1-propan-2-ylisoquinoline-5-carboxylic acid?
The canonical SMILES for 1-propan-2-ylisoquinoline-5-carboxylic acid is CC(C)c1nccc2c(C(=O)O)cccc12.
What is the InChIKey of 1-propan-2-ylisoquinoline-5-carboxylic acid?
The InChIKey is AVKRDYCVIKZMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8(2)12-10-4-3-5-11(13(15)16)9(10)6-7-14-12/h3-8H,1-2H3,(H,15,16).
What are the key properties of 1-propan-2-ylisoquinoline-5-carboxylic acid?
1-propan-2-ylisoquinoline-5-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylisoquinoline-5-carboxylic acid is sourced from PubChem (CID 178019104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).