methyl (2S)-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-carboxylate

C33H37ClN2O5 — CID 58437961

About methyl (2S)-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-carboxylate

methyl (2S)-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-carboxylate (PubChem CID 58437961) has the molecular formula C33H37ClN2O5 and a molecular weight of 577.12 g/mol. Its IUPAC name is methyl (2S)-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-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-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-carboxylate
• PubChem CID: 58437961
• Molecular Formula: C33H37ClN2O5
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.24
• IUPAC Name: methyl (2S)-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-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C33H37ClN2O5/c1-20(2)41-30-19-27-24(17-29(30)39-4)18-31(37)36(32(27)23-8-12-25(34)13-9-23)26-14-10-22(11-15-26)21(3)35-16-6-7-28(35)33(38)40-5/h8-15,17,19-21,28,32H,6-7,16,18H2,1-5H3/t21-,28-,32-/m0/s1
• InChIKey: TZTVTMGZQVEMTM-PGRZUCIQSA-N
• XLogP: 6.51
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-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-carboxylate?

The IUPAC name of methyl (2S)-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-carboxylate (CID 58437961) is methyl (2S)-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-carboxylate.

What is the SMILES notation for methyl (2S)-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-carboxylate?

The canonical SMILES for methyl (2S)-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-carboxylate is COC(=O)[C@@H]1CCCN1[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1.

What is the InChIKey of methyl (2S)-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-carboxylate?

The InChIKey is TZTVTMGZQVEMTM-PGRZUCIQSA-N. The full InChI is InChI=1S/C33H37ClN2O5/c1-20(2)41-30-19-27-24(17-29(30)39-4)18-31(37)36(32(27)23-8-12-25(34)13-9-23)26-14-10-22(11-15-26)21(3)35-16-6-7-28(35)33(38)40-5/h8-15,17,19-21,28,32H,6-7,16,18H2,1-5H3/t21-,28-,32-/m0/s1.

What are the key properties of methyl (2S)-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-carboxylate?

methyl (2S)-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-carboxylate has a molecular weight of 577.12 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-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-carboxylate is sourced from PubChem (CID 58437961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).