tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid

C37H46Cl3N3O7 — CID 66761368

IUPACtert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid
SMILESCOCCCc1cc(CN(C(=O)C(Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CN(C(=O)O)C(C)(C)C)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C37H46Cl3N3O7/c1-24-17-31(38)34(32(39)18-24)50-16-15-49-30-12-8-25(9-13-30)19-27(22-42(36(45)46)37(2,3)4)35(44)41(28-10-11-28)21-26-20-29(7-6-14-48-5)43(47)23-33(26)40/h8-9,12-13,17-18,20,23,27-28H,6-7,10-11,14-16,19,21-22H2,1-5H3,(H,45,46)
InChIKeySRDZKYZKHOYITP-UHFFFAOYSA-N
MW751.15 g/mol
LogP7.75
Rot. Bonds17

About tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid

tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid (PubChem CID 66761368) has the molecular formula C37H46Cl3N3O7 and a molecular weight of 751.15 g/mol. Its IUPAC name is tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid
PubChem CID66761368
Molecular FormulaC37H46Cl3N3O7
Molecular Weight751.15 g/mol
Exact Mass749.24
IUPAC Nametert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid
SMILESCOCCCc1cc(CN(C(=O)C(Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CN(C(=O)O)C(C)(C)C)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C37H46Cl3N3O7/c1-24-17-31(38)34(32(39)18-24)50-16-15-49-30-12-8-25(9-13-30)19-27(22-42(36(45)46)37(2,3)4)35(44)41(28-10-11-28)21-26-20-29(7-6-14-48-5)43(47)23-33(26)40/h8-9,12-13,17-18,20,23,27-28H,6-7,10-11,14-16,19,21-22H2,1-5H3,(H,45,46)
InChIKeySRDZKYZKHOYITP-UHFFFAOYSA-N
XLogP7.75
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.15
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid (CID 66761368) is tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid is COCCCc1cc(CN(C(=O)C(Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CN(C(=O)O)C(C)(C)C)C2CC2)c(Cl)c[n+]1[O-].
What is the InChIKey of tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?
The InChIKey is SRDZKYZKHOYITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl3N3O7/c1-24-17-31(38)34(32(39)18-24)50-16-15-49-30-12-8-25(9-13-30)19-27(22-42(36(45)46)37(2,3)4)35(44)41(28-10-11-28)21-26-20-29(7-6-14-48-5)43(47)23-33(26)40/h8-9,12-13,17-18,20,23,27-28H,6-7,10-11,14-16,19,21-22H2,1-5H3,(H,45,46).
What are the key properties of tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid?
tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid has a molecular weight of 751.15 g/mol, XLogP of 7.75, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylamino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 66761368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).