[1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride

C67H81Cl5N6O9 — CID 87613506

About [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride

[1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride (PubChem CID 87613506) has the molecular formula C67H81Cl5N6O9 and a molecular weight of 1291.68 g/mol. Its IUPAC name is [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
• PubChem CID: 87613506
• Molecular Formula: C67H81Cl5N6O9
• Molecular Weight: 1291.68 g/mol
• Exact Mass: 1288.45
• IUPAC Name: [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
• SMILES: COCCOc1ccc(Cl)c(-c2ccc(C(=O)NC3(C(=O)OC(=O)C4(NC(=O)c5ccc(-c6cc(C(C)C)ccc6C)c(-c6ccc(Cl)c(OCCCN(C)C)c6)n5)CCCCC4)CCCCC3)nc2-c2ccc(Cl)c(OCCCN(C)C)c2)c1.Cl.Cl
• InChI: InChI=1S/C67H79Cl3N6O9.2ClH/c1-43(2)45-18-17-44(3)51(39-45)49-22-27-56(71-60(49)46-19-24-54(69)58(40-46)83-35-15-33-75(4)5)62(77)73-66(29-11-9-12-30-66)64(79)85-65(80)67(31-13-10-14-32-67)74-63(78)57-28-23-50(52-42-48(21-26-53(52)68)82-38-37-81-8)61(72-57)47-20-25-55(70)59(41-47)84-36-16-34-76(6)7;;/h17-28,39-43H,9-16,29-38H2,1-8H3,(H,73,77)(H,74,78);2*1H
• InChIKey: WQNSMWREAYQIHR-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 170.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.68
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?

The IUPAC name of [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride (CID 87613506) is [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride.

What is the SMILES notation for [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?

The canonical SMILES for [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride is COCCOc1ccc(Cl)c(-c2ccc(C(=O)NC3(C(=O)OC(=O)C4(NC(=O)c5ccc(-c6cc(C(C)C)ccc6C)c(-c6ccc(Cl)c(OCCCN(C)C)c6)n5)CCCCC4)CCCCC3)nc2-c2ccc(Cl)c(OCCCN(C)C)c2)c1.Cl.Cl.

What is the InChIKey of [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?

The InChIKey is WQNSMWREAYQIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H79Cl3N6O9.2ClH/c1-43(2)45-18-17-44(3)51(39-45)49-22-27-56(71-60(49)46-19-24-54(69)58(40-46)83-35-15-33-75(4)5)62(77)73-66(29-11-9-12-30-66)64(79)85-65(80)67(31-13-10-14-32-67)74-63(78)57-28-23-50(52-42-48(21-26-53(52)68)82-38-37-81-8)61(72-57)47-20-25-55(70)59(41-47)84-36-16-34-76(6)7;;/h17-28,39-43H,9-16,29-38H2,1-8H3,(H,73,77)(H,74,78);2*1H.

What are the key properties of [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?

[1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride has a molecular weight of 1291.68 g/mol, XLogP of 14.70, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-chloro-5-(2-methoxyethoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methyl-5-propan-2-ylphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 87613506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).