methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate

C42H52Cl2N2O7 — CID 25120418

About methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate

methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate (PubChem CID 25120418) has the molecular formula C42H52Cl2N2O7 and a molecular weight of 767.79 g/mol. Its IUPAC name is methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate
• PubChem CID: 25120418
• Molecular Formula: C42H52Cl2N2O7
• Molecular Weight: 767.79 g/mol
• Exact Mass: 766.32
• IUPAC Name: methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)OC)CC2)c1
• InChI: InChI=1S/C42H52Cl2N2O7/c1-28-19-37(43)40(38(44)20-28)52-18-17-51-33-10-6-31(7-11-33)35-12-15-45-25-36(35)41(48)46(32-8-9-32)26-30-21-29(5-4-16-49-2)22-34(23-30)53-27-42(13-14-42)24-39(47)50-3/h6-7,10-11,19-23,32,35-36,45H,4-5,8-9,12-18,24-27H2,1-3H3/t35-,36+/m1/s1
• InChIKey: KFBWDJKORWCUHR-XDSPJLLDSA-N
• XLogP: 7.95
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.79
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
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 methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate?

The IUPAC name of methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate (CID 25120418) is methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate.

What is the SMILES notation for methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate?

The canonical SMILES for methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)OC)CC2)c1.

What is the InChIKey of methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate?

The InChIKey is KFBWDJKORWCUHR-XDSPJLLDSA-N. The full InChI is InChI=1S/C42H52Cl2N2O7/c1-28-19-37(43)40(38(44)20-28)52-18-17-51-33-10-6-31(7-11-33)35-12-15-45-25-36(35)41(48)46(32-8-9-32)26-30-21-29(5-4-16-49-2)22-34(23-30)53-27-42(13-14-42)24-39(47)50-3/h6-7,10-11,19-23,32,35-36,45H,4-5,8-9,12-18,24-27H2,1-3H3/t35-,36+/m1/s1.

What are the key properties of methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate?

methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate has a molecular weight of 767.79 g/mol, XLogP of 7.95, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetate is sourced from PubChem (CID 25120418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).