[1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride

C63H77Cl5N8O8 — CID 87613523

IUPAC[1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
SMILESCCOc1ccc(Cl)c(-c2ccc(C(=O)NC3(C(=O)OC(=O)C4(NC(=O)c5ccc(-n6nc(CC)cc6CC)c(-c6ccc(Cl)c(OCCCN(C)C)c6)n5)CCCCC4)CCCCC3)nc2-c2ccc(Cl)c(OCCCN(C)C)c2)c1.Cl.Cl
InChIInChI=1S/C63H75Cl3N8O8.2ClH/c1-8-43-39-44(9-2)74(71-43)53-28-27-52(68-57(53)42-20-24-50(66)55(38-42)81-36-18-34-73(6)7)59(76)70-63(31-15-12-16-32-63)61(78)82-60(77)62(29-13-11-14-30-62)69-58(75)51-26-22-46(47-40-45(79-10-3)21-25-48(47)64)56(67-51)41-19-23-49(65)54(37-41)80-35-17-33-72(4)5;;/h19-28,37-40H,8-18,29-36H2,1-7H3,(H,69,75)(H,70,76);2*1H
InChIKeyZZMDMPPBUUYCCQ-UHFFFAOYSA-N
MW1251.62 g/mol
LogP13.29
Rot. Bonds24

About [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride

[1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride (PubChem CID 87613523) has the molecular formula C63H77Cl5N8O8 and a molecular weight of 1251.62 g/mol. Its IUPAC name is [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name[1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
PubChem CID87613523
Molecular FormulaC63H77Cl5N8O8
Molecular Weight1251.62 g/mol
Exact Mass1248.43
IUPAC Name[1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
SMILESCCOc1ccc(Cl)c(-c2ccc(C(=O)NC3(C(=O)OC(=O)C4(NC(=O)c5ccc(-n6nc(CC)cc6CC)c(-c6ccc(Cl)c(OCCCN(C)C)c6)n5)CCCCC4)CCCCC3)nc2-c2ccc(Cl)c(OCCCN(C)C)c2)c1.Cl.Cl
InChIInChI=1S/C63H75Cl3N8O8.2ClH/c1-8-43-39-44(9-2)74(71-43)53-28-27-52(68-57(53)42-20-24-50(66)55(38-42)81-36-18-34-73(6)7)59(76)70-63(31-15-12-16-32-63)61(78)82-60(77)62(29-13-11-14-30-62)69-58(75)51-26-22-46(47-40-45(79-10-3)21-25-48(47)64)56(67-51)41-19-23-49(65)54(37-41)80-35-17-33-72(4)5;;/h19-28,37-40H,8-18,29-36H2,1-7H3,(H,69,75)(H,70,76);2*1H
InChIKeyZZMDMPPBUUYCCQ-UHFFFAOYSA-N
XLogP13.29
TPSA179.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.62
LogP ≤ 513.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
The IUPAC name of [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride (CID 87613523) is [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride.
What is the SMILES notation for [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
The canonical SMILES for [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride is CCOc1ccc(Cl)c(-c2ccc(C(=O)NC3(C(=O)OC(=O)C4(NC(=O)c5ccc(-n6nc(CC)cc6CC)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-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
The InChIKey is ZZMDMPPBUUYCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H75Cl3N8O8.2ClH/c1-8-43-39-44(9-2)74(71-43)53-28-27-52(68-57(53)42-20-24-50(66)55(38-42)81-36-18-34-73(6)7)59(76)70-63(31-15-12-16-32-63)61(78)82-60(77)62(29-13-11-14-30-62)69-58(75)51-26-22-46(47-40-45(79-10-3)21-25-48(47)64)56(67-51)41-19-23-49(65)54(37-41)80-35-17-33-72(4)5;;/h19-28,37-40H,8-18,29-36H2,1-7H3,(H,69,75)(H,70,76);2*1H.
What are the key properties of [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride?
[1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride has a molecular weight of 1251.62 g/mol, XLogP of 13.29, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(3,5-diethylpyrazol-1-yl)pyridine-2-carbonyl]amino]cyclohexanecarbonyl] 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-chloro-5-ethoxyphenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 87613523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).