(5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C36H42N6O4 — CID 164604898

About (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604898) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 164604898
• Molecular Formula: C36H42N6O4
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.33
• IUPAC Name: (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccccc4)c3)C[C@H]2C(=O)NC2CCCN(C(=O)c3ccccc3)C2)C1
• InChI: InChI=1S/C36H42N6O4/c1-35(2)16-29(35)34(46)41-23-36(24-41)22-40(33(45)27-17-37-42(19-27)18-25-10-5-3-6-11-25)21-30(36)31(43)38-28-14-9-15-39(20-28)32(44)26-12-7-4-8-13-26/h3-8,10-13,17,19,28-30H,9,14-16,18,20-24H2,1-2H3,(H,38,43)/t28?,29-,30+/m1/s1
• InChIKey: ZWFPGBBTOKGNCA-ZECMKTFBSA-N
• XLogP: 3.30
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604898) is (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccccc4)c3)C[C@H]2C(=O)NC2CCCN(C(=O)c3ccccc3)C2)C1.

What is the InChIKey of (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is ZWFPGBBTOKGNCA-ZECMKTFBSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-35(2)16-29(35)34(46)41-23-36(24-41)22-40(33(45)27-17-37-42(19-27)18-25-10-5-3-6-11-25)21-30(36)31(43)38-28-14-9-15-39(20-28)32(44)26-12-7-4-8-13-26/h3-8,10-13,17,19,28-30H,9,14-16,18,20-24H2,1-2H3,(H,38,43)/t28?,29-,30+/m1/s1.

What are the key properties of (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 622.77 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(1-benzoylpiperidin-3-yl)-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).