7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one

C29H38N2O6 — CID 19803472

About 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one

7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one (PubChem CID 19803472) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one.

Molecular Properties

• Compound Name: 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
• PubChem CID: 19803472
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
• SMILES: COc1cc(OC)cc(OCCCN2CCCC(CCN3CCc4cc5c(cc4CC3=O)OCO5)C2)c1
• InChI: InChI=1S/C29H38N2O6/c1-33-24-16-25(34-2)18-26(17-24)35-12-4-9-30-8-3-5-21(19-30)6-10-31-11-7-22-13-27-28(37-20-36-27)14-23(22)15-29(31)32/h13-14,16-18,21H,3-12,15,19-20H2,1-2H3
• InChIKey: GCCSYCHBHRIPSG-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 69.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?

The IUPAC name of 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one (CID 19803472) is 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one.

What is the SMILES notation for 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?

The canonical SMILES for 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one is COc1cc(OC)cc(OCCCN2CCCC(CCN3CCc4cc5c(cc4CC3=O)OCO5)C2)c1.

What is the InChIKey of 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?

The InChIKey is GCCSYCHBHRIPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-33-24-16-25(34-2)18-26(17-24)35-12-4-9-30-8-3-5-21(19-30)6-10-31-11-7-22-13-27-28(37-20-36-27)14-23(22)15-29(31)32/h13-14,16-18,21H,3-12,15,19-20H2,1-2H3.

What are the key properties of 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?

7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one has a molecular weight of 510.63 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[1-[3-(3,5-dimethoxyphenoxy)propyl]piperidin-3-yl]ethyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one is sourced from PubChem (CID 19803472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).