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

C30H25NO3 — CID 10433752

IUPAC2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(-c3ccccc3)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO3/c32-29(28(22-12-6-2-7-13-22)23-14-8-3-9-15-23)31-20-25-17-16-24(21-10-4-1-5-11-21)18-26(25)19-27(31)30(33)34/h1-18,27-28H,19-20H2,(H,33,34)
InChIKeyQUEDIBYBBUOWGZ-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.52
Rot. Bonds5

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

2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10433752) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10433752
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(-c3ccccc3)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO3/c32-29(28(22-12-6-2-7-13-22)23-14-8-3-9-15-23)31-20-25-17-16-24(21-10-4-1-5-11-21)18-26(25)19-27(31)30(33)34/h1-18,27-28H,19-20H2,(H,33,34)
InChIKeyQUEDIBYBBUOWGZ-UHFFFAOYSA-N
XLogP5.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 570005
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 44541641
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-Phe-Phe-OH
CID 45484026
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-Phe-OH
CID 45484027
H-4''-[N-((4''-phenyl)phenethyl)carboxamido]phenylalanine-Tic-OH
CID 45484028
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 45484031
(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 45484032
H-4''-carboxamido-2'',6''-dimethylphenylalanine-Tic-Phe-Phe-OH
CID 45484033
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-2-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71452441
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71455949
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(2-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71455950

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10433752) is 2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2cc(-c3ccccc3)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QUEDIBYBBUOWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO3/c32-29(28(22-12-6-2-7-13-22)23-14-8-3-9-15-23)31-20-25-17-16-24(21-10-4-1-5-11-21)18-26(25)19-27(31)30(33)34/h1-18,27-28H,19-20H2,(H,33,34).
What are the key properties of 2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylacetyl)-6-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10433752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).