(2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

C21H33N5O2 — CID 171153303

About (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

(2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide (PubChem CID 171153303) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
• PubChem CID: 171153303
• Molecular Formula: C21H33N5O2
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.26
• IUPAC Name: (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
• SMILES: CCC(CC)n1nc(C)cc1NC(=O)N1CC2CC(C1)[C@@H]1CCCC(=O)N1C2
• InChI: InChI=1S/C21H33N5O2/c1-4-17(5-2)26-19(9-14(3)23-26)22-21(28)24-11-15-10-16(13-24)18-7-6-8-20(27)25(18)12-15/h9,15-18H,4-8,10-13H2,1-3H3,(H,22,28)/t15?,16?,18-/m0/s1
• InChIKey: XJFJNOIOLNSEPK-HTWSVDAQSA-N
• XLogP: 3.42
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide?

The IUPAC name of (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide (CID 171153303) is (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide.

What is the SMILES notation for (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide?

The canonical SMILES for (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide is CCC(CC)n1nc(C)cc1NC(=O)N1CC2CC(C1)[C@@H]1CCCC(=O)N1C2.

What is the InChIKey of (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide?

The InChIKey is XJFJNOIOLNSEPK-HTWSVDAQSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-4-17(5-2)26-19(9-14(3)23-26)22-21(28)24-11-15-10-16(13-24)18-7-6-8-20(27)25(18)12-15/h9,15-18H,4-8,10-13H2,1-3H3,(H,22,28)/t15?,16?,18-/m0/s1.

What are the key properties of (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide?

(2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide is sourced from PubChem (CID 171153303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).