2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C20H16N2O3 — CID 68580054

IUPAC2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)c1cnc3ccccc3c1)CC2
InChIInChI=1S/C20H16N2O3/c23-19(16-9-14-3-1-2-4-18(14)21-11-16)22-8-7-13-5-6-15(20(24)25)10-17(13)12-22/h1-6,9-11H,7-8,12H2,(H,24,25)
InChIKeyAXANFXULPUMBST-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.13
Rot. Bonds2

About 2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 68580054) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID68580054
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)c1cnc3ccccc3c1)CC2
InChIInChI=1S/C20H16N2O3/c23-19(16-9-14-3-1-2-4-18(14)21-11-16)22-8-7-13-5-6-15(20(24)25)10-17(13)12-22/h1-6,9-11H,7-8,12H2,(H,24,25)
InChIKeyAXANFXULPUMBST-UHFFFAOYSA-N
XLogP3.13
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylic acid
CID 43414633
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68579752
2-(2-cyclobutyloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535066
carbonyl dichloride;quinoline-3-carboxylic acid
CID 175289113
2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535096
1-[2-(dimethylamino)ethyl]-5-(quinoline-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56721946
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 47180831
(1-methylpyrazolo[4,5-b]pyridin-6-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 157016172
3,4-dihydro-1H-isoquinolin-2-yl-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 17461214
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535121
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-quinolin-3-ylmethanone
CID 56890746

Frequently Asked Questions

What is the IUPAC name of 2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 68580054) is 2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C(=O)c1cnc3ccccc3c1)CC2.
What is the InChIKey of 2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is AXANFXULPUMBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-19(16-9-14-3-1-2-4-18(14)21-11-16)22-8-7-13-5-6-15(20(24)25)10-17(13)12-22/h1-6,9-11H,7-8,12H2,(H,24,25).
What are the key properties of 2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 68580054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).