4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C47H49Cl3F3N7O3 — CID 129186076

IUPAC4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCOc1ccc2nc(Cl)c(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCNCC3)cc2c1
InChIInChI=1S/C47H49Cl3F3N7O3/c1-62-36-11-12-42-33(26-36)25-34(44(50)57-42)27-56-46(14-17-54-18-15-46)45(61)55-16-3-19-60-30-38(32-7-9-35(10-8-32)63-47(51,52)53)37-24-31(6-13-43(37)60)28-58-20-22-59(23-21-58)29-39-40(48)4-2-5-41(39)49/h2,4-13,24-26,30,54,56H,3,14-23,27-29H2,1H3,(H,55,61)
InChIKeyASZGJSYPUMCEMO-UHFFFAOYSA-N
MW923.31 g/mol
LogP9.46
Rot. Bonds15

About 4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129186076) has the molecular formula C47H49Cl3F3N7O3 and a molecular weight of 923.31 g/mol. Its IUPAC name is 4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129186076
Molecular FormulaC47H49Cl3F3N7O3
Molecular Weight923.31 g/mol
Exact Mass921.29
IUPAC Name4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCOc1ccc2nc(Cl)c(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCNCC3)cc2c1
InChIInChI=1S/C47H49Cl3F3N7O3/c1-62-36-11-12-42-33(26-36)25-34(44(50)57-42)27-56-46(14-17-54-18-15-46)45(61)55-16-3-19-60-30-38(32-7-9-35(10-8-32)63-47(51,52)53)37-24-31(6-13-43(37)60)28-58-20-22-59(23-21-58)29-39-40(48)4-2-5-41(39)49/h2,4-13,24-26,30,54,56H,3,14-23,27-29H2,1H3,(H,55,61)
InChIKeyASZGJSYPUMCEMO-UHFFFAOYSA-N
XLogP9.46
TPSA95.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.31
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129186076) is 4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is COc1ccc2nc(Cl)c(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCNCC3)cc2c1.
What is the InChIKey of 4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is ASZGJSYPUMCEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49Cl3F3N7O3/c1-62-36-11-12-42-33(26-36)25-34(44(50)57-42)27-56-46(14-17-54-18-15-46)45(61)55-16-3-19-60-30-38(32-7-9-35(10-8-32)63-47(51,52)53)37-24-31(6-13-43(37)60)28-58-20-22-59(23-21-58)29-39-40(48)4-2-5-41(39)49/h2,4-13,24-26,30,54,56H,3,14-23,27-29H2,1H3,(H,55,61).
What are the key properties of 4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 923.31 g/mol, XLogP of 9.46, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-methoxyquinolin-3-yl)methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129186076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).