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

C29H31NO3 — CID 10455982

IUPAC2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCCc1cccc2c1CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H31NO3/c1-2-3-6-12-21-17-11-18-24-20-30(26(29(32)33)19-25(21)24)28(31)27(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-5,7-11,13-18,26-27H,2-3,6,12,19-20H2,1H3,(H,32,33)
InChIKeyVONYGQCABCNSPK-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.59
Rot. Bonds8

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

2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10455982) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10455982
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCCc1cccc2c1CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H31NO3/c1-2-3-6-12-21-17-11-18-24-20-30(26(29(32)33)19-25(21)24)28(31)27(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-5,7-11,13-18,26-27H,2-3,6,12,19-20H2,1H3,(H,32,33)
InChIKeyVONYGQCABCNSPK-UHFFFAOYSA-N
XLogP5.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10455982) is 2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCCCc1cccc2c1CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VONYGQCABCNSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-2-3-6-12-21-17-11-18-24-20-30(26(29(32)33)19-25(21)24)28(31)27(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-5,7-11,13-18,26-27H,2-3,6,12,19-20H2,1H3,(H,32,33).
What are the key properties of 2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-5-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 441.57 g/mol, XLogP of 5.59, 8 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-pentyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10455982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).