5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C32H32N2O6 — CID 146505476

About 5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505476) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505476
• Molecular Formula: C32H32N2O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.23
• IUPAC Name: 5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccc(C#N)cc1)CC(C(=O)O)N(C(=O)C(OC1CCCC1)c1ccccc1)C2
• InChI: InChI=1S/C32H32N2O6/c1-38-28-16-15-24-19-34(31(35)29(23-7-3-2-4-8-23)40-25-9-5-6-10-25)27(32(36)37)17-26(24)30(28)39-20-22-13-11-21(18-33)12-14-22/h2-4,7-8,11-16,25,27,29H,5-6,9-10,17,19-20H2,1H3,(H,36,37)
• InChIKey: UQRHHAQLCMEAKF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 109.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505476) is 5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for 5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccc(C#N)cc1)CC(C(=O)O)N(C(=O)C(OC1CCCC1)c1ccccc1)C2.

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

The InChIKey is UQRHHAQLCMEAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-38-28-16-15-24-19-34(31(35)29(23-7-3-2-4-8-23)40-25-9-5-6-10-25)27(32(36)37)17-26(24)30(28)39-20-22-13-11-21(18-33)12-14-22/h2-4,7-8,11-16,25,27,29H,5-6,9-10,17,19-20H2,1H3,(H,36,37).

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

5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).