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

C32H40N4O3 — CID 45220126

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

[(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 45220126) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is [(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 45220126
• Molecular Formula: C32H40N4O3
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.31
• IUPAC Name: [(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]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(N(C)C)cc3)CN1Cc1ccccc1)CC2
• InChI: InChI=1S/C32H40N4O3/c1-34(2)28-12-10-23(11-13-28)19-33-27-18-29(36(22-27)20-24-8-6-5-7-9-24)32(37)35-15-14-25-16-30(38-3)31(39-4)17-26(25)21-35/h5-13,16-17,27,29,33H,14-15,18-22H2,1-4H3/t27-,29-/m0/s1
• InChIKey: YBEBVLVMRYJFCK-YTMVLYRLSA-N
• XLogP: 4.09
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 45220126) is [(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

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

The canonical SMILES for [(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]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(N(C)C)cc3)CN1Cc1ccccc1)CC2.

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

The InChIKey is YBEBVLVMRYJFCK-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-34(2)28-12-10-23(11-13-28)19-33-27-18-29(36(22-27)20-24-8-6-5-7-9-24)32(37)35-15-14-25-16-30(38-3)31(39-4)17-26(25)21-35/h5-13,16-17,27,29,33H,14-15,18-22H2,1-4H3/t27-,29-/m0/s1.

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

[(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 528.70 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-1-benzyl-4-[[4-(dimethylamino)phenyl]methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 45220126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).