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

C44H55Cl2N3O8 — CID 25120063

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

cis-[2-(dimethylamino)-2-oxoethyl] (1R,2R)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 25120063) has the molecular formula C44H55Cl2N3O8 and a molecular weight of 824.84 g/mol. Its IUPAC name is cis-[2-(dimethylamino)-2-oxoethyl] (1R,2R)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[2-(dimethylamino)-2-oxoethyl] (1R,2R)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate
• PubChem CID: 25120063
• Molecular Formula: C44H55Cl2N3O8
• Molecular Weight: 824.84 g/mol
• Exact Mass: 823.34
• IUPAC Name: cis-[2-(dimethylamino)-2-oxoethyl] (1R,2R)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@@H]2C[C@H]2C(=O)OCC(=O)N(C)C)c1
• InChI: InChI=1S/C44H55Cl2N3O8/c1-28-18-39(45)42(40(46)19-28)55-17-16-54-34-11-7-31(8-12-34)36-13-14-47-24-38(36)43(51)49(33-9-10-33)25-30-20-29(6-5-15-53-4)21-35(22-30)56-26-32-23-37(32)44(52)57-27-41(50)48(2)3/h7-8,11-12,18-22,32-33,36-38,47H,5-6,9-10,13-17,23-27H2,1-4H3/t32-,36+,37+,38-/m0/s1
• InChIKey: MYYDRLLCLWPOSB-NUINCWHASA-N
• XLogP: 6.87
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.84
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-[2-(dimethylamino)-2-oxoethyl] (1R,2R)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate?

The IUPAC name of cis-[2-(dimethylamino)-2-oxoethyl] (1R,2R)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate (CID 25120063) is cis-[2-(dimethylamino)-2-oxoethyl] (1R,2R)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate.

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

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

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

The InChIKey is MYYDRLLCLWPOSB-NUINCWHASA-N. The full InChI is InChI=1S/C44H55Cl2N3O8/c1-28-18-39(45)42(40(46)19-28)55-17-16-54-34-11-7-31(8-12-34)36-13-14-47-24-38(36)43(51)49(33-9-10-33)25-30-20-29(6-5-15-53-4)21-35(22-30)56-26-32-23-37(32)44(52)57-27-41(50)48(2)3/h7-8,11-12,18-22,32-33,36-38,47H,5-6,9-10,13-17,23-27H2,1-4H3/t32-,36+,37+,38-/m0/s1.

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

cis-[2-(dimethylamino)-2-oxoethyl] (1R,2R)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 824.84 g/mol, XLogP of 6.87, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[2-(dimethylamino)-2-oxoethyl] (1R,2R)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 25120063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).