[(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C30H33F2N3O3 — CID 45243305

About [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 45243305) has the molecular formula C30H33F2N3O3 and a molecular weight of 521.61 g/mol. Its IUPAC name is [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 45243305
• Molecular Formula: C30H33F2N3O3
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@@H](NCc3ccc(F)cc3F)CN1Cc1ccccc1)CC2
• InChI: InChI=1S/C30H33F2N3O3/c1-37-28-12-21-10-11-34(18-23(21)13-29(28)38-2)30(36)27-15-25(19-35(27)17-20-6-4-3-5-7-20)33-16-22-8-9-24(31)14-26(22)32/h3-9,12-14,25,27,33H,10-11,15-19H2,1-2H3/t25-,27+/m1/s1
• InChIKey: JTVILPLXKASGFR-VPUSJEBWSA-N
• XLogP: 4.30
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 45243305) is [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@@H](NCc3ccc(F)cc3F)CN1Cc1ccccc1)CC2.

What is the InChIKey of [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is JTVILPLXKASGFR-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H33F2N3O3/c1-37-28-12-21-10-11-34(18-23(21)13-29(28)38-2)30(36)27-15-25(19-35(27)17-20-6-4-3-5-7-20)33-16-22-8-9-24(31)14-26(22)32/h3-9,12-14,25,27,33H,10-11,15-19H2,1-2H3/t25-,27+/m1/s1.

What are the key properties of [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 521.61 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 45243305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).