methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate

C29H36ClN2O5+ — CID 170269571

IUPACmethyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CCC1
InChIInChI=1S/C29H35ClN2O5/c1-21-17-23(30)18-24(27(34)36-2)26(21)31-28(35)29(13-10-14-29)32(15-8-3-4-9-16-32)19-25(33)37-20-22-11-6-5-7-12-22/h5-7,11-12,17-18H,3-4,8-10,13-16,19-20H2,1-2H3/p+1
InChIKeyZVDRGVJWQVPPQA-UHFFFAOYSA-O
MW528.07 g/mol
LogP5.43
Rot. Bonds8

About methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate

methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate (PubChem CID 170269571) has the molecular formula C29H36ClN2O5+ and a molecular weight of 528.07 g/mol. Its IUPAC name is methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
PubChem CID170269571
Molecular FormulaC29H36ClN2O5+
Molecular Weight528.07 g/mol
Exact Mass527.23
IUPAC Namemethyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CCC1
InChIInChI=1S/C29H35ClN2O5/c1-21-17-23(30)18-24(27(34)36-2)26(21)31-28(35)29(13-10-14-29)32(15-8-3-4-9-16-32)19-25(33)37-20-22-11-6-5-7-12-22/h5-7,11-12,17-18H,3-4,8-10,13-16,19-20H2,1-2H3/p+1
InChIKeyZVDRGVJWQVPPQA-UHFFFAOYSA-O
XLogP5.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269528
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795
ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269760
[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269653
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693085
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
[1-(4-chloro-2-methoxycarbonyl-6-methylanilino)-1-oxobutan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269688
methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
CID 170269603
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate (CID 170269571) is methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate is COC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CCC1.
What is the InChIKey of methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate?
The InChIKey is ZVDRGVJWQVPPQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35ClN2O5/c1-21-17-23(30)18-24(27(34)36-2)26(21)31-28(35)29(13-10-14-29)32(15-8-3-4-9-16-32)19-25(33)37-20-22-11-6-5-7-12-22/h5-7,11-12,17-18H,3-4,8-10,13-16,19-20H2,1-2H3/p+1.
What are the key properties of methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate?
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate has a molecular weight of 528.07 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate is sourced from PubChem (CID 170269571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).