N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide

C29H32N8O2 — CID 123193500

About N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide

N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide (PubChem CID 123193500) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide.

Molecular Properties

• Compound Name: N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide
• PubChem CID: 123193500
• Molecular Formula: C29H32N8O2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.26
• IUPAC Name: N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide
• SMILES: [H]/N=C/C(C(=O)NCc1cc(C2CC2)n[nH]1)/C(=N\C)C(=O)NC1=CCC(C)c2nc(-c3ccccc3)cn2C=C1
• InChI: InChI=1S/C29H32N8O2/c1-18-8-11-21(12-13-37-17-25(34-27(18)37)19-6-4-3-5-7-19)33-29(39)26(31-2)23(15-30)28(38)32-16-22-14-24(36-35-22)20-9-10-20/h3-7,11-15,17-18,20,23,30H,8-10,16H2,1-2H3,(H,32,38)(H,33,39)(H,35,36)/b13-12?,21-11?,30-15+,31-26+
• InChIKey: IZIFDFGMHKBWRP-ZHDAYLHISA-N
• XLogP: 3.78
• TPSA: 140.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide?

The IUPAC name of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide (CID 123193500) is N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide.

What is the SMILES notation for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide?

The canonical SMILES for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide is [H]/N=C/C(C(=O)NCc1cc(C2CC2)n[nH]1)/C(=N\C)C(=O)NC1=CCC(C)c2nc(-c3ccccc3)cn2C=C1.

What is the InChIKey of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide?

The InChIKey is IZIFDFGMHKBWRP-ZHDAYLHISA-N. The full InChI is InChI=1S/C29H32N8O2/c1-18-8-11-21(12-13-37-17-25(34-27(18)37)19-6-4-3-5-7-19)33-29(39)26(31-2)23(15-30)28(38)32-16-22-14-24(36-35-22)20-9-10-20/h3-7,11-15,17-18,20,23,30H,8-10,16H2,1-2H3,(H,32,38)(H,33,39)(H,35,36)/b13-12?,21-11?,30-15+,31-26+.

What are the key properties of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide?

N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide has a molecular weight of 524.63 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methanimidoyl-3-methylimino-N'-(10-methyl-2-phenyl-9,10-dihydroimidazo[1,2-a]azocin-7-yl)butanediamide is sourced from PubChem (CID 123193500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).