methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate

C34H53ClN2O6 — CID 59598516

About methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate

methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate (PubChem CID 59598516) has the molecular formula C34H53ClN2O6 and a molecular weight of 621.26 g/mol. Its IUPAC name is methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
• PubChem CID: 59598516
• Molecular Formula: C34H53ClN2O6
• Molecular Weight: 621.26 g/mol
• Exact Mass: 620.36
• IUPAC Name: methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
• SMILES: COC(=O)NCCOC(c1cccc(Cl)c1)C1CCCN(C(=O)CC(CC2CCCCC2)C(O)CC(C(C)=O)C(C)C)C1
• InChI: InChI=1S/C34H53ClN2O6/c1-23(2)30(24(3)38)21-31(39)28(18-25-10-6-5-7-11-25)20-32(40)37-16-9-13-27(22-37)33(26-12-8-14-29(35)19-26)43-17-15-36-34(41)42-4/h8,12,14,19,23,25,27-28,30-31,33,39H,5-7,9-11,13,15-18,20-22H2,1-4H3,(H,36,41)
• InChIKey: MCKKNJCXJKTPKY-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.26
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate (CID 59598516) is methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate is COC(=O)NCCOC(c1cccc(Cl)c1)C1CCCN(C(=O)CC(CC2CCCCC2)C(O)CC(C(C)=O)C(C)C)C1.

What is the InChIKey of methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?

The InChIKey is MCKKNJCXJKTPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53ClN2O6/c1-23(2)30(24(3)38)21-31(39)28(18-25-10-6-5-7-11-25)20-32(40)37-16-9-13-27(22-37)33(26-12-8-14-29(35)19-26)43-17-15-36-34(41)42-4/h8,12,14,19,23,25,27-28,30-31,33,39H,5-7,9-11,13,15-18,20-22H2,1-4H3,(H,36,41).

What are the key properties of methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?

methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate has a molecular weight of 621.26 g/mol, XLogP of 6.58, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[1-[6-acetyl-3-(cyclohexylmethyl)-4-hydroxy-7-methyloctanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 59598516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).