1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C33H37NO6 — CID 118183372

About 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 118183372) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 118183372
• Molecular Formula: C33H37NO6
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.26
• IUPAC Name: 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: CCCCOc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(C)=O)c3cc(OC)c(OC)cc3c2c1
• InChI: InChI=1S/C33H37NO6/c1-7-8-13-40-23-10-9-21-14-28(27-19-32(39-6)31(38-5)18-26(27)24(21)16-23)33-25-17-30(37-4)29(36-3)15-22(25)11-12-34(33)20(2)35/h9-10,14-19,33H,7-8,11-13H2,1-6H3
• InChIKey: KHMHVHZDTQUBPO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 118183372) is 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCCCOc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(C)=O)c3cc(OC)c(OC)cc3c2c1.

What is the InChIKey of 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is KHMHVHZDTQUBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO6/c1-7-8-13-40-23-10-9-21-14-28(27-19-32(39-6)31(38-5)18-26(27)24(21)16-23)33-25-17-30(37-4)29(36-3)15-22(25)11-12-34(33)20(2)35/h9-10,14-19,33H,7-8,11-13H2,1-6H3.

What are the key properties of 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 543.66 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-butoxy-6,7-dimethoxyphenanthren-9-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 118183372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).