2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C30H25NO3 — CID 10003751

IUPAC2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(cccc2-c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO3/c32-29(28(22-13-6-2-7-14-22)23-15-8-3-9-16-23)31-20-24-17-10-18-25(21-11-4-1-5-12-21)26(24)19-27(31)30(33)34/h1-18,27-28H,19-20H2,(H,33,34)
InChIKeyQKYLPODJLPEBMX-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.52
Rot. Bonds5

About 2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10003751) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10003751
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(cccc2-c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO3/c32-29(28(22-13-6-2-7-14-22)23-15-8-3-9-16-23)31-20-24-17-10-18-25(21-11-4-1-5-12-21)26(24)19-27(31)30(33)34/h1-18,27-28H,19-20H2,(H,33,34)
InChIKeyQKYLPODJLPEBMX-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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10003751) is 2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2c(cccc2-c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2,2-diphenylacetyl)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QKYLPODJLPEBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO3/c32-29(28(22-13-6-2-7-14-22)23-15-8-3-9-16-23)31-20-24-17-10-18-25(21-11-4-1-5-12-21)26(24)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)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-5-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)-5-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10003751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).