4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide

C27H35N3O3S — CID 143553857

About 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide

4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide (PubChem CID 143553857) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide
• PubChem CID: 143553857
• Molecular Formula: C27H35N3O3S
• Molecular Weight: 481.66 g/mol
• Exact Mass: 481.24
• IUPAC Name: 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide
• SMILES: CN(C(=O)c1ccc(OCC2CCN(SC3=NCCC=C3)CC2)cc1)C1CCC2CC(O)=C1C2
• InChI: InChI=1S/C27H35N3O3S/c1-29(24-10-5-20-16-23(24)25(31)17-20)27(32)21-6-8-22(9-7-21)33-18-19-11-14-30(15-12-19)34-26-4-2-3-13-28-26/h2,4,6-9,19-20,24,31H,3,5,10-18H2,1H3
• InChIKey: RNPORCHQIPLAEQ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide?

The IUPAC name of 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide (CID 143553857) is 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide.

What is the SMILES notation for 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide?

The canonical SMILES for 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide is CN(C(=O)c1ccc(OCC2CCN(SC3=NCCC=C3)CC2)cc1)C1CCC2CC(O)=C1C2.

What is the InChIKey of 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide?

The InChIKey is RNPORCHQIPLAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-29(24-10-5-20-16-23(24)25(31)17-20)27(32)21-6-8-22(9-7-21)33-18-19-11-14-30(15-12-19)34-26-4-2-3-13-28-26/h2,4,6-9,19-20,24,31H,3,5,10-18H2,1H3.

What are the key properties of 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide?

4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide has a molecular weight of 481.66 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2,3-dihydropyridin-6-ylsulfanyl)piperidin-4-yl]methoxy]-N-(7-hydroxy-2-bicyclo[3.2.1]oct-1(7)-enyl)-N-methylbenzamide is sourced from PubChem (CID 143553857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).