(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C20H16N2O3 — CID 97316918

IUPAC(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C20H16N2O3/c23-19(15-7-8-17-14(12-15)5-3-10-21-17)22-11-9-13-4-1-2-6-16(13)18(22)20(24)25/h1-8,10,12,18H,9,11H2,(H,24,25)/t18-/m0/s1
InChIKeyMITVMHLMMUFNFG-SFHVURJKSA-N
MW332.36 g/mol
LogP3.06
Rot. Bonds2

About (1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 97316918) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID97316918
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C20H16N2O3/c23-19(15-7-8-17-14(12-15)5-3-10-21-17)22-11-9-13-4-1-2-6-16(13)18(22)20(24)25/h1-8,10,12,18H,9,11H2,(H,24,25)/t18-/m0/s1
InChIKeyMITVMHLMMUFNFG-SFHVURJKSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 70711968
ethane;quinoline-6-carboxylic acid
CID 91364452
3-(quinoline-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62848994
1,4-diazabicyclo[3.2.2]nonan-4-yl(quinolin-6-yl)methanone
CID 127041508
2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62789153
1,4-diazabicyclo[3.2.1]octan-4-yl(quinolin-6-yl)methanone
CID 127041506
1-(quinoline-6-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131644255
[(2R)-2-methylpiperazin-1-yl]-quinolin-6-ylmethanone
CID 82705265
2-(4,5-diethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686681
(1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129366560
5-methyl-1-(quinoline-6-carbonyl)piperidine-3-carboxylic acid
CID 122117740

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 97316918) is (1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)[C@@H]1c2ccccc2CCN1C(=O)c1ccc2ncccc2c1.
What is the InChIKey of (1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is MITVMHLMMUFNFG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-19(15-7-8-17-14(12-15)5-3-10-21-17)22-11-9-13-4-1-2-6-16(13)18(22)20(24)25/h1-8,10,12,18H,9,11H2,(H,24,25)/t18-/m0/s1.
What are the key properties of (1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 97316918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).