bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C35H34N4O9 — CID 155555655

About bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 155555655) has the molecular formula C35H34N4O9 and a molecular weight of 654.68 g/mol. Its IUPAC name is bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 155555655
• Molecular Formula: C35H34N4O9
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.23
• IUPAC Name: bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc([N+](=O)[O-])cc1)CC2
• InChI: InChI=1S/C35H34N4O9/c1-45-29-17-23-13-15-36(33(27(23)19-31(29)47-3)21-5-9-25(10-6-21)38(41)42)35(40)37-16-14-24-18-30(46-2)32(48-4)20-28(24)34(37)22-7-11-26(12-8-22)39(43)44/h5-12,17-20,33-34H,13-16H2,1-4H3/t33-,34-/m0/s1
• InChIKey: GTBSLFLOGSBNAI-HEVIKAOCSA-N
• XLogP: 6.25
• TPSA: 146.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 155555655) is bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc([N+](=O)[O-])cc1)CC2.

What is the InChIKey of bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is GTBSLFLOGSBNAI-HEVIKAOCSA-N. The full InChI is InChI=1S/C35H34N4O9/c1-45-29-17-23-13-15-36(33(27(23)19-31(29)47-3)21-5-9-25(10-6-21)38(41)42)35(40)37-16-14-24-18-30(46-2)32(48-4)20-28(24)34(37)22-7-11-26(12-8-22)39(43)44/h5-12,17-20,33-34H,13-16H2,1-4H3/t33-,34-/m0/s1.

What are the key properties of bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 654.68 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 155555655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).