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

C124H128Cl4N4O24 — CID 160862192

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

(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 160862192) has the molecular formula C124H128Cl4N4O24 and a molecular weight of 2200.20 g/mol. Its IUPAC name is (3S)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 160862192
• Molecular Formula: C124H128Cl4N4O24
• Molecular Weight: 2200.20 g/mol
• Exact Mass: 2196.77
• IUPAC Name: (3S)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccc(Cl)cc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](OC1CCCC1)c1ccccc1)C2.COc1ccc2c(c1OCc1ccc(Cl)cc1)C[C@@H](C(=O)O)N(C(=O)[C@H](OC1CCCC1)c1ccccc1)C2.COc1ccc2c(c1OCc1ccc(Cl)cc1)C[C@H](C(=O)O)N(C(=O)[C@@H](OC1CCCC1)c1ccccc1)C2.COc1ccc2c(c1OCc1ccc(Cl)cc1)C[C@H](C(=O)O)N(C(=O)[C@H](OC1CCCC1)c1ccccc1)C2
• InChI: InChI=1S/4C31H32ClNO6/c4*1-37-27-16-13-22-18-33(30(34)28(21-7-3-2-4-8-21)39-24-9-5-6-10-24)26(31(35)36)17-25(22)29(27)38-19-20-11-14-23(32)15-12-20/h4*2-4,7-8,11-16,24,26,28H,5-6,9-10,17-19H2,1H3,(H,35,36)/t2*26-,28+;2*26-,28-/m1010/s1
• InChIKey: SKQDFBKPXXHMPC-MODIWNFASA-N
• XLogP: 23.86
• TPSA: 341.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.20
LogP ≤ 5	23.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of (3S)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 160862192) is (3S)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

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

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

The InChIKey is SKQDFBKPXXHMPC-MODIWNFASA-N. The full InChI is InChI=1S/4C31H32ClNO6/c4*1-37-27-16-13-22-18-33(30(34)28(21-7-3-2-4-8-21)39-24-9-5-6-10-24)26(31(35)36)17-25(22)29(27)38-19-20-11-14-23(32)15-12-20/h4*2-4,7-8,11-16,24,26,28H,5-6,9-10,17-19H2,1H3,(H,35,36)/t2*26-,28+;2*26-,28-/m1010/s1.

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

(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 2200.20 g/mol, XLogP of 23.86, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 160862192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).