1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid

C32H35ClN2O5 — CID 67395463

About 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid

1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 67395463) has the molecular formula C32H35ClN2O5 and a molecular weight of 563.09 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 67395463
• Molecular Formula: C32H35ClN2O5
• Molecular Weight: 563.09 g/mol
• Exact Mass: 562.22
• IUPAC Name: 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCCC3C(=O)O)cc1)C(=O)C2
• InChI: InChI=1S/C32H35ClN2O5/c1-19(2)40-29-18-26-23(16-28(29)39-4)17-30(36)35(31(26)22-7-11-24(33)12-8-22)25-13-9-21(10-14-25)20(3)34-15-5-6-27(34)32(37)38/h7-14,16,18-20,27,31H,5-6,15,17H2,1-4H3,(H,37,38)/t20-,27?,31-/m0/s1
• InChIKey: UUYLPGBRVNQJSF-ZQMHOXCTSA-N
• XLogP: 6.42
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.09
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid (CID 67395463) is 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCCC3C(=O)O)cc1)C(=O)C2.

What is the InChIKey of 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UUYLPGBRVNQJSF-ZQMHOXCTSA-N. The full InChI is InChI=1S/C32H35ClN2O5/c1-19(2)40-29-18-26-23(16-28(29)39-4)17-30(36)35(31(26)22-7-11-24(33)12-8-22)25-13-9-21(10-14-25)20(3)34-15-5-6-27(34)32(37)38/h7-14,16,18-20,27,31H,5-6,15,17H2,1-4H3,(H,37,38)/t20-,27?,31-/m0/s1.

What are the key properties of 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid?

1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 563.09 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67395463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).