(3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C32H35NO6 — CID 146505385

About (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505385) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505385
• Molecular Formula: C32H35NO6
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](OC1CCCC1C)c1ccccc1)C2
• InChI: InChI=1S/C32H35NO6/c1-21-10-9-15-27(21)39-29(23-13-7-4-8-14-23)31(34)33-19-24-16-17-28(37-2)30(25(24)18-26(33)32(35)36)38-20-22-11-5-3-6-12-22/h3-8,11-14,16-17,21,26-27,29H,9-10,15,18-20H2,1-2H3,(H,35,36)/t21?,26-,27?,29+/m0/s1
• InChIKey: SAXPSFIKYNLKBS-ANRSIQIUSA-N
• XLogP: 5.56
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505385) is (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](OC1CCCC1C)c1ccccc1)C2.

What is the InChIKey of (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is SAXPSFIKYNLKBS-ANRSIQIUSA-N. The full InChI is InChI=1S/C32H35NO6/c1-21-10-9-15-27(21)39-29(23-13-7-4-8-14-23)31(34)33-19-24-16-17-28(37-2)30(25(24)18-26(33)32(35)36)38-20-22-11-5-3-6-12-22/h3-8,11-14,16-17,21,26-27,29H,9-10,15,18-20H2,1-2H3,(H,35,36)/t21?,26-,27?,29+/m0/s1.

What are the key properties of (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 529.63 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-methoxy-2-[(2R)-2-(2-methylcyclopentyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).