(2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide

C27H48N4O — CID 142123378

About (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide

(2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide (PubChem CID 142123378) has the molecular formula C27H48N4O and a molecular weight of 444.71 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide
• PubChem CID: 142123378
• Molecular Formula: C27H48N4O
• Molecular Weight: 444.71 g/mol
• Exact Mass: 444.38
• IUPAC Name: (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide
• SMILES: C/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C)CCN(C)CC1)N1CC2CC1CC(C)(C)C2
• InChI: InChI=1S/C27H48N4O/c1-20(31-19-22-15-23(31)18-26(2,3)17-22)28-24(16-21-9-7-6-8-10-21)25(32)29-27(4)11-13-30(5)14-12-27/h21-24H,6-19H2,1-5H3,(H,29,32)/b28-20+/t22?,23?,24-/m0/s1
• InChIKey: QYANKUWPIRKVBO-OHRLRXSDSA-N
• XLogP: 4.85
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide?

The IUPAC name of (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide (CID 142123378) is (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide.

What is the SMILES notation for (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide?

The canonical SMILES for (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide is C/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C)CCN(C)CC1)N1CC2CC1CC(C)(C)C2.

What is the InChIKey of (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide?

The InChIKey is QYANKUWPIRKVBO-OHRLRXSDSA-N. The full InChI is InChI=1S/C27H48N4O/c1-20(31-19-22-15-23(31)18-26(2,3)17-22)28-24(16-21-9-7-6-8-10-21)25(32)29-27(4)11-13-30(5)14-12-27/h21-24H,6-19H2,1-5H3,(H,29,32)/b28-20+/t22?,23?,24-/m0/s1.

What are the key properties of (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide?

(2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide has a molecular weight of 444.71 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[1-(3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethylideneamino]-N-(1,4-dimethylpiperidin-4-yl)propanamide is sourced from PubChem (CID 142123378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).