6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one

C33H42N2O5 — CID 139721998

About 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one

6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 139721998) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 139721998
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1ccc2c(OCCCN3CCCCCC(CN4CCc5cc(OC)c(OC)cc5C4=O)C3)cccc2c1
• InChI: InChI=1S/C33H42N2O5/c1-37-27-12-13-28-25(19-27)10-7-11-30(28)40-18-8-16-34-15-6-4-5-9-24(22-34)23-35-17-14-26-20-31(38-2)32(39-3)21-29(26)33(35)36/h7,10-13,19-21,24H,4-6,8-9,14-18,22-23H2,1-3H3
• InChIKey: PYMSLGUEPRTCKO-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one (CID 139721998) is 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one is COc1ccc2c(OCCCN3CCCCCC(CN4CCc5cc(OC)c(OC)cc5C4=O)C3)cccc2c1.

What is the InChIKey of 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is PYMSLGUEPRTCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-37-27-12-13-28-25(19-27)10-7-11-30(28)40-18-8-16-34-15-6-4-5-9-24(22-34)23-35-17-14-26-20-31(38-2)32(39-3)21-29(26)33(35)36/h7,10-13,19-21,24H,4-6,8-9,14-18,22-23H2,1-3H3.

What are the key properties of 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?

6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 546.71 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 139721998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).