2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide

C26H34N4O2 — CID 16717926

About 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide

2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide (PubChem CID 16717926) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide
• PubChem CID: 16717926
• Molecular Formula: C26H34N4O2
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.27
• IUPAC Name: 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide
• SMILES: O=C(NCNC1[C@H]2CN(Cc3ccncc3)C[C@@H]12)C(O)(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C26H34N4O2/c31-25(26(32,20-7-3-1-4-8-20)21-9-5-2-6-10-21)29-18-28-24-22-16-30(17-23(22)24)15-19-11-13-27-14-12-19/h1,3-4,7-8,11-14,21-24,28,32H,2,5-6,9-10,15-18H2,(H,29,31)/t22-,23+,24?,26?
• InChIKey: MXBNWURONGQSMK-ZXESVQPNSA-N
• XLogP: 2.64
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide?

The IUPAC name of 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide (CID 16717926) is 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide.

What is the SMILES notation for 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide?

The canonical SMILES for 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide is O=C(NCNC1[C@H]2CN(Cc3ccncc3)C[C@@H]12)C(O)(c1ccccc1)C1CCCCC1.

What is the InChIKey of 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide?

The InChIKey is MXBNWURONGQSMK-ZXESVQPNSA-N. The full InChI is InChI=1S/C26H34N4O2/c31-25(26(32,20-7-3-1-4-8-20)21-9-5-2-6-10-21)29-18-28-24-22-16-30(17-23(22)24)15-19-11-13-27-14-12-19/h1,3-4,7-8,11-14,21-24,28,32H,2,5-6,9-10,15-18H2,(H,29,31)/t22-,23+,24?,26?.

What are the key properties of 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide?

2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide has a molecular weight of 434.58 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide is sourced from PubChem (CID 16717926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).