(5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide

C37H50N6O5 — CID 164604445

About (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide

(5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide (PubChem CID 164604445) has the molecular formula C37H50N6O5 and a molecular weight of 658.84 g/mol. Its IUPAC name is (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide
• PubChem CID: 164604445
• Molecular Formula: C37H50N6O5
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.38
• IUPAC Name: (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide
• SMILES: CNC(=O)[C@H]1NC(=O)[C@@H]2CN(C(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C3)C(=O)[C@H]2C([C@H]1OCC1C[C@@H](C)C[C@@H](C)C1)C2(C)C
• InChI: InChI=1S/C37H50N6O5/c1-22-11-23(2)13-25(12-22)18-48-31-28-29(36(28,3)4)35(47)42-20-37(21-42)19-41(17-27(37)32(44)40-30(31)33(45)38-5)34(46)26-14-39-43(16-26)15-24-9-7-6-8-10-24/h6-10,14,16,22-23,25,27-31H,11-13,15,17-21H2,1-5H3,(H,38,45)(H,40,44)/t22-,23+,25?,27-,28?,29+,30-,31+/m0/s1
• InChIKey: XBNNLMCBOPTLEN-OVKLZWJTSA-N
• XLogP: 2.81
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide?

The IUPAC name of (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide (CID 164604445) is (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide.

What is the SMILES notation for (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide?

The canonical SMILES for (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide is CNC(=O)[C@H]1NC(=O)[C@@H]2CN(C(=O)c3cnn(Cc4ccccc4)c3)CC23CN(C3)C(=O)[C@H]2C([C@H]1OCC1C[C@@H](C)C[C@@H](C)C1)C2(C)C.

What is the InChIKey of (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide?

The InChIKey is XBNNLMCBOPTLEN-OVKLZWJTSA-N. The full InChI is InChI=1S/C37H50N6O5/c1-22-11-23(2)13-25(12-22)18-48-31-28-29(36(28,3)4)35(47)42-20-37(21-42)19-41(17-27(37)32(44)40-30(31)33(45)38-5)34(46)26-14-39-43(16-26)15-24-9-7-6-8-10-24/h6-10,14,16,22-23,25,27-31H,11-13,15,17-21H2,1-5H3,(H,38,45)(H,40,44)/t22-,23+,25?,27-,28?,29+,30-,31+/m0/s1.

What are the key properties of (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide?

(5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide has a molecular weight of 658.84 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,9R,12S)-3-(1-benzylpyrazole-4-carbonyl)-9-[[(3R,5S)-3,5-dimethylcyclohexyl]methoxy]-N,11,11-trimethyl-6,13-dioxo-3,7,14-triazatetracyclo[12.1.1.01,5.010,12]hexadecane-8-carboxamide is sourced from PubChem (CID 164604445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).