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

C39H54N6O6 — CID 171594173

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

7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171594173) has the molecular formula C39H54N6O6 and a molecular weight of 702.90 g/mol. Its IUPAC name is 7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: 7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 171594173
• Molecular Formula: C39H54N6O6
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.41
• IUPAC Name: 7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: C[C@@H](OCC1CCCCC1)[C@H](NC(=O)C1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C39H54N6O6/c1-27(51-23-29-12-8-5-9-13-29)33(37(49)42-14-16-50-17-15-42)41-34(46)32-22-43(24-39(32)25-44(26-39)36(48)31-18-38(31,2)3)35(47)30-19-40-45(21-30)20-28-10-6-4-7-11-28/h4,6-7,10-11,19,21,27,29,31-33H,5,8-9,12-18,20,22-26H2,1-3H3,(H,41,46)/t27-,31-,32?,33+/m1/s1
• InChIKey: QSQGHRACGQBOKT-GGLCRFHOSA-N
• XLogP: 3.21
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171594173) is 7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

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

The canonical SMILES for 7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC1CCCCC1)[C@H](NC(=O)C1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCOCC1.

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

The InChIKey is QSQGHRACGQBOKT-GGLCRFHOSA-N. The full InChI is InChI=1S/C39H54N6O6/c1-27(51-23-29-12-8-5-9-13-29)33(37(49)42-14-16-50-17-15-42)41-34(46)32-22-43(24-39(32)25-44(26-39)36(48)31-18-38(31,2)3)35(47)30-19-40-45(21-30)20-28-10-6-4-7-11-28/h4,6-7,10-11,19,21,27,29,31-33H,5,8-9,12-18,20,22-26H2,1-3H3,(H,41,46)/t27-,31-,32?,33+/m1/s1.

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

7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 702.90 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171594173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).