2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C35H33NO7 — CID 67816772

IUPAC2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1ccc2c(c1OCc1ccccc1C(=O)OC)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C35H33NO7/c1-3-42-30-19-18-25-21-36(33(37)31(23-12-6-4-7-13-23)24-14-8-5-9-15-24)29(34(38)39)20-28(25)32(30)43-22-26-16-10-11-17-27(26)35(40)41-2/h4-19,29,31H,3,20-22H2,1-2H3,(H,38,39)
InChIKeyMAUJZZCLZIFUTQ-UHFFFAOYSA-N
MW579.65 g/mol
LogP5.62
Rot. Bonds10

About 2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 67816772) has the molecular formula C35H33NO7 and a molecular weight of 579.65 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID67816772
Molecular FormulaC35H33NO7
Molecular Weight579.65 g/mol
Exact Mass579.23
IUPAC Name2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1ccc2c(c1OCc1ccccc1C(=O)OC)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C35H33NO7/c1-3-42-30-19-18-25-21-36(33(37)31(23-12-6-4-7-13-23)24-14-8-5-9-15-24)29(34(38)39)20-28(25)32(30)43-22-26-16-10-11-17-27(26)35(40)41-2/h4-19,29,31H,3,20-22H2,1-2H3,(H,38,39)
InChIKeyMAUJZZCLZIFUTQ-UHFFFAOYSA-N
XLogP5.62
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 67816772) is 2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOc1ccc2c(c1OCc1ccccc1C(=O)OC)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is MAUJZZCLZIFUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO7/c1-3-42-30-19-18-25-21-36(33(37)31(23-12-6-4-7-13-23)24-14-8-5-9-15-24)29(34(38)39)20-28(25)32(30)43-22-26-16-10-11-17-27(26)35(40)41-2/h4-19,29,31H,3,20-22H2,1-2H3,(H,38,39).
What are the key properties of 2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 579.65 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 67816772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).