tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate

C25H33N6O3+ — CID 123362407

About tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate

tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate (PubChem CID 123362407) has the molecular formula C25H33N6O3+ and a molecular weight of 465.58 g/mol. Its IUPAC name is tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate
• PubChem CID: 123362407
• Molecular Formula: C25H33N6O3+
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.26
• IUPAC Name: tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate
• SMILES: CC1C=C/C=[N+](/C)CC=CC(CN(C(=O)OC(C)(C)C)c2nn(-c3cnn(C)c3)ccc2=O)=C1
• InChI: InChI=1S/C25H33N6O3/c1-19-9-7-12-28(5)13-8-10-20(15-19)17-30(24(33)34-25(2,3)4)23-22(32)11-14-31(27-23)21-16-26-29(6)18-21/h7-12,14-16,18-19H,13,17H2,1-6H3/q+1/b9-7?,10-8?,20-15?,28-12-
• InChIKey: DLKWXQXEGUJZFD-VNDFCEECSA-N
• XLogP: 3.11
• TPSA: 85.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate (CID 123362407) is tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate is CC1C=C/C=[N+](/C)CC=CC(CN(C(=O)OC(C)(C)C)c2nn(-c3cnn(C)c3)ccc2=O)=C1.

What is the InChIKey of tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate?

The InChIKey is DLKWXQXEGUJZFD-VNDFCEECSA-N. The full InChI is InChI=1S/C25H33N6O3/c1-19-9-7-12-28(5)13-8-10-20(15-19)17-30(24(33)34-25(2,3)4)23-22(32)11-14-31(27-23)21-16-26-29(6)18-21/h7-12,14-16,18-19H,13,17H2,1-6H3/q+1/b9-7?,10-8?,20-15?,28-12-.

What are the key properties of tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate?

tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate has a molecular weight of 465.58 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1,7-dimethyl-2,7-dihydroazecin-1-ium-5-yl)methyl]-N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate is sourced from PubChem (CID 123362407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).