[7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

C31H38N6O4 — CID 170756066

About [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone

[7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (PubChem CID 170756066) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.

Molecular Properties

• Compound Name: [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
• PubChem CID: 170756066
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
• SMILES: CCOC1CC(c2nc(C3CN(C(=O)c4cnn(Cc5ccccc5)c4)CC34CN(C(=O)[C@H]3CC3(C)C)C4)no2)C1
• InChI: InChI=1S/C31H38N6O4/c1-4-40-23-10-21(11-23)27-33-26(34-41-27)25-16-35(17-31(25)18-36(19-31)29(39)24-12-30(24,2)3)28(38)22-13-32-37(15-22)14-20-8-6-5-7-9-20/h5-9,13,15,21,23-25H,4,10-12,14,16-19H2,1-3H3/t21?,23?,24-,25?/m1/s1
• InChIKey: CPEUUMKOZDWPHM-VMQKQKPZSA-N
• XLogP: 3.71
• TPSA: 106.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?

The IUPAC name of [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone (CID 170756066) is [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone.

What is the SMILES notation for [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?

The canonical SMILES for [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is CCOC1CC(c2nc(C3CN(C(=O)c4cnn(Cc5ccccc5)c4)CC34CN(C(=O)[C@H]3CC3(C)C)C4)no2)C1.

What is the InChIKey of [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?

The InChIKey is CPEUUMKOZDWPHM-VMQKQKPZSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-4-40-23-10-21(11-23)27-33-26(34-41-27)25-16-35(17-31(25)18-36(19-31)29(39)24-12-30(24,2)3)28(38)22-13-32-37(15-22)14-20-8-6-5-7-9-20/h5-9,13,15,21,23-25H,4,10-12,14,16-19H2,1-3H3/t21?,23?,24-,25?/m1/s1.

What are the key properties of [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone?

[7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone has a molecular weight of 558.68 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(1-benzylpyrazole-4-carbonyl)-5-[5-(3-ethoxycyclobutyl)-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone is sourced from PubChem (CID 170756066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).