7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C29H38N6O4 — CID 164603989

About 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide

7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164603989) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 164603989
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccccc4)c3)CC2C(=O)NC2CNCCOC2)C1
• InChI: InChI=1S/C29H38N6O4/c1-28(2)10-23(28)27(38)34-18-29(19-34)17-33(15-24(29)25(36)32-22-12-30-8-9-39-16-22)26(37)21-11-31-35(14-21)13-20-6-4-3-5-7-20/h3-7,11,14,22-24,30H,8-10,12-13,15-19H2,1-2H3,(H,32,36)/t22?,23-,24?/m1/s1
• InChIKey: YKJBWGHDGAQAEI-NSQNTRMNSA-N
• XLogP: 0.98
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164603989) is 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccccc4)c3)CC2C(=O)NC2CNCCOC2)C1.

What is the InChIKey of 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is YKJBWGHDGAQAEI-NSQNTRMNSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-28(2)10-23(28)27(38)34-18-29(19-34)17-33(15-24(29)25(36)32-22-12-30-8-9-39-16-22)26(37)21-11-31-35(14-21)13-20-6-4-3-5-7-20/h3-7,11,14,22-24,30H,8-10,12-13,15-19H2,1-2H3,(H,32,36)/t22?,23-,24?/m1/s1.

What are the key properties of 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164603989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).