1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid

C28H30N4O5 — CID 11375515

About 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid

1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid (PubChem CID 11375515) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid
• PubChem CID: 11375515
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid
• SMILES: NC(=O)c1cnc2n1CCc1ccccc1C21CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C24H26N4O.C4H4O4/c25-22(29)21-16-26-23-24(20-9-5-4-8-19(20)10-13-28(21)23)11-14-27(15-12-24)17-18-6-2-1-3-7-18;5-3(6)1-2-4(7)8/h1-9,16H,10-15,17H2,(H2,25,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: FNACSZIYRGUSCY-WLHGVMLRSA-N
• XLogP: 2.83
• TPSA: 138.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid?

The IUPAC name of 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid (CID 11375515) is 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid.

What is the SMILES notation for 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid?

The canonical SMILES for 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid is NC(=O)c1cnc2n1CCc1ccccc1C21CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid?

The InChIKey is FNACSZIYRGUSCY-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H26N4O.C4H4O4/c25-22(29)21-16-26-23-24(20-9-5-4-8-19(20)10-13-28(21)23)11-14-27(15-12-24)17-18-6-2-1-3-7-18;5-3(6)1-2-4(7)8/h1-9,16H,10-15,17H2,(H2,25,29);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid?

1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid has a molecular weight of 502.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-benzylspiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-3-carboxamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 11375515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).