tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C29H34Cl2N2O4 — CID 58216289

IUPACtert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
SMILESCOc1ccccc1[C@H](C)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H34Cl2N2O4/c1-19(22-9-7-8-10-26(22)36-6)32(5)18-25-23(30)17-24(31)27(34)33(25)16-15-20-11-13-21(14-12-20)28(35)37-29(2,3)4/h7-14,17,19H,15-16,18H2,1-6H3/t19-/m0/s1
InChIKeyJAYSJHLUKWMLNS-IBGZPJMESA-N
MW545.51 g/mol
LogP6.55
Rot. Bonds9

About tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 58216289) has the molecular formula C29H34Cl2N2O4 and a molecular weight of 545.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
PubChem CID58216289
Molecular FormulaC29H34Cl2N2O4
Molecular Weight545.51 g/mol
Exact Mass544.19
IUPAC Nametert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
SMILESCOc1ccccc1[C@H](C)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H34Cl2N2O4/c1-19(22-9-7-8-10-26(22)36-6)32(5)18-25-23(30)17-24(31)27(34)33(25)16-15-20-11-13-21(14-12-20)28(35)37-29(2,3)4/h7-14,17,19H,15-16,18H2,1-6H3/t19-/m0/s1
InChIKeyJAYSJHLUKWMLNS-IBGZPJMESA-N
XLogP6.55
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58215994
4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride
CID 161121594
tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58216128
tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-(dimethylamino)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58216309
tert-butyl 4-[2-[3,5-dichloro-2-[3-(3-methoxyphenyl)propyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 68515581
4-[2-[3,5-dichloro-2-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde
CID 161177322
tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58216048
4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 58215970
tert-butyl 4-[2-[3,5-dichloro-2-[2-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58216287
tert-butyl 4-[2-[3,5-dichloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58215934
4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 25127451
amino 4-[2-[3,5-dichloro-2-[(2-ethoxyphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 70916972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 58216289) is tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is COc1ccccc1[C@H](C)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
The InChIKey is JAYSJHLUKWMLNS-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34Cl2N2O4/c1-19(22-9-7-8-10-26(22)36-6)32(5)18-25-23(30)17-24(31)27(34)33(25)16-15-20-11-13-21(14-12-20)28(35)37-29(2,3)4/h7-14,17,19H,15-16,18H2,1-6H3/t19-/m0/s1.
What are the key properties of tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?
tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 545.51 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58216289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).