7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

C26H34ClN3O5 — CID 67918240

About 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (PubChem CID 67918240) has the molecular formula C26H34ClN3O5 and a molecular weight of 504.03 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
• PubChem CID: 67918240
• Molecular Formula: C26H34ClN3O5
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.22
• IUPAC Name: 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
• SMILES: COc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCc3ccc([N+](=O)[O-])cc3)C1)CC2.Cl
• InChI: InChI=1S/C26H33N3O5.ClH/c1-33-24-14-21-10-13-28(26(30)16-22(21)15-25(24)34-2)18-20-4-3-11-27(17-20)12-9-19-5-7-23(8-6-19)29(31)32;/h5-8,14-15,20H,3-4,9-13,16-18H2,1-2H3;1H
• InChIKey: ZWDKSKKQWRNCBS-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 85.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

The IUPAC name of 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (CID 67918240) is 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.

What is the SMILES notation for 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

The canonical SMILES for 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is COc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCc3ccc([N+](=O)[O-])cc3)C1)CC2.Cl.

What is the InChIKey of 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

The InChIKey is ZWDKSKKQWRNCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5.ClH/c1-33-24-14-21-10-13-28(26(30)16-22(21)15-25(24)34-2)18-20-4-3-11-27(17-20)12-9-19-5-7-23(8-6-19)29(31)32;/h5-8,14-15,20H,3-4,9-13,16-18H2,1-2H3;1H.

What are the key properties of 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?

7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride has a molecular weight of 504.03 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is sourced from PubChem (CID 67918240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).