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

C33H29NO7 — CID 67738922

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

(3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 67738922) has the molecular formula C33H29NO7 and a molecular weight of 551.60 g/mol. Its IUPAC name is (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 67738922
• Molecular Formula: C33H29NO7
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.19
• IUPAC Name: (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccc(C(=O)O)cc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
• InChI: InChI=1S/C33H29NO7/c1-40-28-17-16-25-19-34(31(35)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23)27(33(38)39)18-26(25)30(28)41-20-21-12-14-24(15-13-21)32(36)37/h2-17,27,29H,18-20H2,1H3,(H,36,37)(H,38,39)/t27-/m0/s1
• InChIKey: ADYTVTJZRCKUAV-MHZLTWQESA-N
• XLogP: 5.14
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 67738922) is (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccc(C(=O)O)cc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2.

What is the InChIKey of (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is ADYTVTJZRCKUAV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H29NO7/c1-40-28-17-16-25-19-34(31(35)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23)27(33(38)39)18-26(25)30(28)41-20-21-12-14-24(15-13-21)32(36)37/h2-17,27,29H,18-20H2,1H3,(H,36,37)(H,38,39)/t27-/m0/s1.

What are the key properties of (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 551.60 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 67738922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).