N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane

C34H38N6O4 — CID 170756286

About N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane

N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane (PubChem CID 170756286) has the molecular formula C34H38N6O4 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane.

Molecular Properties

• Compound Name: N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane
• PubChem CID: 170756286
• Molecular Formula: C34H38N6O4
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.30
• IUPAC Name: N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane
• SMILES: CC1(C)CC1.O=CN1CC2(C1)CN(C(=O)c1cnn(Cc3ccccc3)c1)CC2c1nc(C(=O)NCc2ccccc2)co1
• InChI: InChI=1S/C29H28N6O4.C5H10/c36-20-33-17-29(18-33)19-34(28(38)23-12-31-35(14-23)13-22-9-5-2-6-10-22)15-24(29)27-32-25(16-39-27)26(37)30-11-21-7-3-1-4-8-21;1-5(2)3-4-5/h1-10,12,14,16,20,24H,11,13,15,17-19H2,(H,30,37);3-4H2,1-2H3
• InChIKey: ACESJDKZMURMSV-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 113.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane?

The IUPAC name of N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane (CID 170756286) is N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane.

What is the SMILES notation for N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane?

The canonical SMILES for N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane is CC1(C)CC1.O=CN1CC2(C1)CN(C(=O)c1cnn(Cc3ccccc3)c1)CC2c1nc(C(=O)NCc2ccccc2)co1.

What is the InChIKey of N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane?

The InChIKey is ACESJDKZMURMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4.C5H10/c36-20-33-17-29(18-33)19-34(28(38)23-12-31-35(14-23)13-22-9-5-2-6-10-22)15-24(29)27-32-25(16-39-27)26(37)30-11-21-7-3-1-4-8-21;1-5(2)3-4-5/h1-10,12,14,16,20,24H,11,13,15,17-19H2,(H,30,37);3-4H2,1-2H3.

What are the key properties of N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane?

N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane has a molecular weight of 594.72 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[7-(1-benzylpyrazole-4-carbonyl)-2-formyl-2,7-diazaspiro[3.4]octan-5-yl]-1,3-oxazole-4-carboxamide;1,1-dimethylcyclopropane is sourced from PubChem (CID 170756286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).