(3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H16N4O3 — CID 124702364

IUPAC(3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C19H16N4O3/c24-18(14-6-3-7-16(8-14)23-12-20-11-21-23)22-10-15-5-2-1-4-13(15)9-17(22)19(25)26/h1-8,11-12,17H,9-10H2,(H,25,26)/t17-/m1/s1
InChIKeyVNFUCYVZLOWHRP-QGZVFWFLSA-N
MW348.36 g/mol
LogP1.92
Rot. Bonds3

About (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124702364) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID124702364
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C19H16N4O3/c24-18(14-6-3-7-16(8-14)23-12-20-11-21-23)22-10-15-5-2-1-4-13(15)9-17(22)19(25)26/h1-8,11-12,17H,9-10H2,(H,25,26)/t17-/m1/s1
InChIKeyVNFUCYVZLOWHRP-QGZVFWFLSA-N
XLogP1.92
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-[4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196005
2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196071
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
[(2R,5S)-5-methyl-2-phenylmorpholin-4-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 96551221
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196185
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124590395
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16793577
(3S)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125148008
2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195898

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124702364) is (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2cncn2)c1.
What is the InChIKey of (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VNFUCYVZLOWHRP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-18(14-6-3-7-16(8-14)23-12-20-11-21-23)22-10-15-5-2-1-4-13(15)9-17(22)19(25)26/h1-8,11-12,17H,9-10H2,(H,25,26)/t17-/m1/s1.
What are the key properties of (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124702364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).