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

C36H50N6O3 — CID 171593925

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

(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593925) has the molecular formula C36H50N6O3 and a molecular weight of 614.84 g/mol. Its IUPAC name is (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 171593925
• Molecular Formula: C36H50N6O3
• Molecular Weight: 614.84 g/mol
• Exact Mass: 614.39
• IUPAC Name: (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-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)N[C@H]2CCCN(CC3CCCCC3)C2)C1
• InChI: InChI=1S/C36H50N6O3/c1-35(2)16-30(35)34(45)41-24-36(25-41)23-40(33(44)28-17-37-42(20-28)19-27-12-7-4-8-13-27)22-31(36)32(43)38-29-14-9-15-39(21-29)18-26-10-5-3-6-11-26/h4,7-8,12-13,17,20,26,29-31H,3,5-6,9-11,14-16,18-19,21-25H2,1-2H3,(H,38,43)/t29-,30+,31-/m0/s1
• InChIKey: ZNNSRLXCLWHHEW-YPKYBTACSA-N
• XLogP: 4.04
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.84
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593925) is (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

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

The canonical SMILES for (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-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)N[C@H]2CCCN(CC3CCCCC3)C2)C1.

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

The InChIKey is ZNNSRLXCLWHHEW-YPKYBTACSA-N. The full InChI is InChI=1S/C36H50N6O3/c1-35(2)16-30(35)34(45)41-24-36(25-41)23-40(33(44)28-17-37-42(20-28)19-27-12-7-4-8-13-27)22-31(36)32(43)38-29-14-9-15-39(21-29)18-26-10-5-3-6-11-26/h4,7-8,12-13,17,20,26,29-31H,3,5-6,9-11,14-16,18-19,21-25H2,1-2H3,(H,38,43)/t29-,30+,31-/m0/s1.

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

(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 614.84 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171593925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).