N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide

C28H33N3O8 — CID 54503176

About N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide

N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide (PubChem CID 54503176) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide
• PubChem CID: 54503176
• Molecular Formula: C28H33N3O8
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.23
• IUPAC Name: N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide
• SMILES: COc1ccc(N(CCCN2CCc3cc(OC)c(OC)cc3CC2)C(=O)c2ccc([N+](=O)[O-])o2)cc1OC
• InChI: InChI=1S/C28H33N3O8/c1-35-22-7-6-21(18-26(22)38-4)30(28(32)23-8-9-27(39-23)31(33)34)13-5-12-29-14-10-19-16-24(36-2)25(37-3)17-20(19)11-15-29/h6-9,16-18H,5,10-15H2,1-4H3
• InChIKey: YDWGNANXCBIQLJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 116.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	4.36
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 N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide?

The IUPAC name of N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide (CID 54503176) is N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide.

What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide is COc1ccc(N(CCCN2CCc3cc(OC)c(OC)cc3CC2)C(=O)c2ccc([N+](=O)[O-])o2)cc1OC.

What is the InChIKey of N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide?

The InChIKey is YDWGNANXCBIQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O8/c1-35-22-7-6-21(18-26(22)38-4)30(28(32)23-8-9-27(39-23)31(33)34)13-5-12-29-14-10-19-16-24(36-2)25(37-3)17-20(19)11-15-29/h6-9,16-18H,5,10-15H2,1-4H3.

What are the key properties of N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide?

N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide has a molecular weight of 539.59 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 54503176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).