2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C24H21NO4 — CID 10318033

IUPAC2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO4/c26-20-12-11-18-15-25(21(24(28)29)14-19(18)13-20)23(27)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,21-22,26H,14-15H2,(H,28,29)
InChIKeyHOMFOZFXOUFVOC-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.56
Rot. Bonds4

About 2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10318033) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10318033
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO4/c26-20-12-11-18-15-25(21(24(28)29)14-19(18)13-20)23(27)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,21-22,26H,14-15H2,(H,28,29)
InChIKeyHOMFOZFXOUFVOC-UHFFFAOYSA-N
XLogP3.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438722
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58066068
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67738922
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895614
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
2-(2,2-diphenylacetyl)-6-methoxy-5-(phenylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 90468683
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10318033) is 2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2cc(O)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HOMFOZFXOUFVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c26-20-12-11-18-15-25(21(24(28)29)14-19(18)13-20)23(27)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,21-22,26H,14-15H2,(H,28,29).
What are the key properties of 2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10318033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).