N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide

C37H43Cl3N2O6 — CID 66589838

IUPACN-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cccc4Cl)cc3)CCNC2COCOC)C2CC2)c1
InChIInChI=1S/C37H43Cl3N2O6/c1-44-18-4-5-25-8-15-31(38)27(21-25)22-42(28-11-12-28)37(43)35-30(16-17-41-34(35)23-46-24-45-2)26-9-13-29(14-10-26)47-19-20-48-36-32(39)6-3-7-33(36)40/h3,6-10,13-15,21,28,34,41H,4-5,11-12,16-20,22-24H2,1-2H3
InChIKeyXESUCPOEVGNVRG-UHFFFAOYSA-N
MW718.12 g/mol
LogP7.61
Rot. Bonds18

About N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide

N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 66589838) has the molecular formula C37H43Cl3N2O6 and a molecular weight of 718.12 g/mol. Its IUPAC name is N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
PubChem CID66589838
Molecular FormulaC37H43Cl3N2O6
Molecular Weight718.12 g/mol
Exact Mass716.22
IUPAC NameN-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cccc4Cl)cc3)CCNC2COCOC)C2CC2)c1
InChIInChI=1S/C37H43Cl3N2O6/c1-44-18-4-5-25-8-15-31(38)27(21-25)22-42(28-11-12-28)37(43)35-30(16-17-41-34(35)23-46-24-45-2)26-9-13-29(14-10-26)47-19-20-48-36-32(39)6-3-7-33(36)40/h3,6-10,13-15,21,28,34,41H,4-5,11-12,16-20,22-24H2,1-2H3
InChIKeyXESUCPOEVGNVRG-UHFFFAOYSA-N
XLogP7.61
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.12
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The IUPAC name of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 66589838) is N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The canonical SMILES for N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide is COCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cccc4Cl)cc3)CCNC2COCOC)C2CC2)c1.
What is the InChIKey of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The InChIKey is XESUCPOEVGNVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43Cl3N2O6/c1-44-18-4-5-25-8-15-31(38)27(21-25)22-42(28-11-12-28)37(43)35-30(16-17-41-34(35)23-46-24-45-2)26-9-13-29(14-10-26)47-19-20-48-36-32(39)6-3-7-33(36)40/h3,6-10,13-15,21,28,34,41H,4-5,11-12,16-20,22-24H2,1-2H3.
What are the key properties of N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 718.12 g/mol, XLogP of 7.61, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 66589838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).