[(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C36H44N4O3 — CID 45217954

About [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 45217954) has the molecular formula C36H44N4O3 and a molecular weight of 580.77 g/mol. Its IUPAC name is [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 45217954
• Molecular Formula: C36H44N4O3
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.34
• IUPAC Name: [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]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](NC/C=C/c3ccc(N(C)C)cc3)CN1C1Cc3ccccc3C1)CC2
• InChI: InChI=1S/C36H44N4O3/c1-38(2)31-13-11-25(12-14-31)8-7-16-37-30-22-33(40(24-30)32-18-26-9-5-6-10-27(26)19-32)36(41)39-17-15-28-20-34(42-3)35(43-4)21-29(28)23-39/h5-14,20-21,30,32-33,37H,15-19,22-24H2,1-4H3/b8-7+/t30-,33+/m1/s1
• InChIKey: KSMYWZFPNSKFQN-HBWOYHMLSA-N
• XLogP: 4.57
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 45217954) is [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]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](NC/C=C/c3ccc(N(C)C)cc3)CN1C1Cc3ccccc3C1)CC2.

What is the InChIKey of [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is KSMYWZFPNSKFQN-HBWOYHMLSA-N. The full InChI is InChI=1S/C36H44N4O3/c1-38(2)31-13-11-25(12-14-31)8-7-16-37-30-22-33(40(24-30)32-18-26-9-5-6-10-27(26)19-32)36(41)39-17-15-28-20-34(42-3)35(43-4)21-29(28)23-39/h5-14,20-21,30,32-33,37H,15-19,22-24H2,1-4H3/b8-7+/t30-,33+/m1/s1.

What are the key properties of [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 580.77 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 45217954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).