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

C17H16N2O3 — CID 16793577

IUPAC2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cccc(C(=O)N2Cc3ccccc3CC2C(=O)O)n1
InChIInChI=1S/C17H16N2O3/c1-11-5-4-8-14(18-11)16(20)19-10-13-7-3-2-6-12(13)9-15(19)17(21)22/h2-8,15H,9-10H2,1H3,(H,21,22)
InChIKeyBHBXADBOCLXAHD-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.04
Rot. Bonds2

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

2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 16793577) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID16793577
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cccc(C(=O)N2Cc3ccccc3CC2C(=O)O)n1
InChIInChI=1S/C17H16N2O3/c1-11-5-4-8-14(18-11)16(20)19-10-13-7-3-2-6-12(13)9-15(19)17(21)22/h2-8,15H,9-10H2,1H3,(H,21,22)
InChIKeyBHBXADBOCLXAHD-UHFFFAOYSA-N
XLogP2.04
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
(3R)-2-(2-cyclopropylpyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125150886
2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195882
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895930
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 139010435
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057606
(3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124693385

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 16793577) is 2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cccc(C(=O)N2Cc3ccccc3CC2C(=O)O)n1.
What is the InChIKey of 2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is BHBXADBOCLXAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-5-4-8-14(18-11)16(20)19-10-13-7-3-2-6-12(13)9-15(19)17(21)22/h2-8,15H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 16793577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).