3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C58H96Cl2N6O6 — CID 87847381

About 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 87847381) has the molecular formula C58H96Cl2N6O6 and a molecular weight of 1044.35 g/mol. Its IUPAC name is 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 87847381
• Molecular Formula: C58H96Cl2N6O6
• Molecular Weight: 1044.35 g/mol
• Exact Mass: 1042.68
• IUPAC Name: 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNC[C@H](CC1CCCCC1)NC(=O)N1CCCC([C@](O)(CCCCOC)c2cccc(Cl)c2C)C1.CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2C)C1
• InChI: InChI=1S/2C29H48ClN3O3/c2*1-22-26(14-9-15-27(22)30)29(35,16-7-8-18-36-3)24-13-10-17-33(21-24)28(34)32-25(20-31-2)19-23-11-5-4-6-12-23/h2*9,14-15,23-25,31,35H,4-8,10-13,16-21H2,1-3H3,(H,32,34)/t24?,25-,29+;24-,25+,29+/m01/s1
• InChIKey: SMAHYWBNABHRSR-BJMFCIARSA-N
• XLogP: 11.27
• TPSA: 147.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.35
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 87847381) is 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)N1CCCC([C@](O)(CCCCOC)c2cccc(Cl)c2C)C1.CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2C)C1.

What is the InChIKey of 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is SMAHYWBNABHRSR-BJMFCIARSA-N. The full InChI is InChI=1S/2C29H48ClN3O3/c2*1-22-26(14-9-15-27(22)30)29(35,16-7-8-18-36-3)24-13-10-17-33(21-24)28(34)32-25(20-31-2)19-23-11-5-4-6-12-23/h2*9,14-15,23-25,31,35H,4-8,10-13,16-21H2,1-3H3,(H,32,34)/t24?,25-,29+;24-,25+,29+/m01/s1.

What are the key properties of 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 1044.35 g/mol, XLogP of 11.27, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 87847381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).