methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate

C29H37N2O5+ — CID 170269548

IUPACmethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CC1
InChIInChI=1S/C29H36N2O5/c1-21-17-22(2)26(24(18-21)27(33)35-3)30-28(34)29(13-14-29)31(15-9-4-5-10-16-31)19-25(32)36-20-23-11-7-6-8-12-23/h6-8,11-12,17-18H,4-5,9-10,13-16,19-20H2,1-3H3/p+1
InChIKeyJBODUHRLRKYGIH-UHFFFAOYSA-O
MW493.62 g/mol
LogP4.70
Rot. Bonds8

About methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate

methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 170269548) has the molecular formula C29H37N2O5+ and a molecular weight of 493.62 g/mol. Its IUPAC name is methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
PubChem CID170269548
Molecular FormulaC29H37N2O5+
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Namemethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CC1
InChIInChI=1S/C29H36N2O5/c1-21-17-22(2)26(24(18-21)27(33)35-3)30-28(34)29(13-14-29)31(15-9-4-5-10-16-31)19-25(32)36-20-23-11-7-6-8-12-23/h6-8,11-12,17-18H,4-5,9-10,13-16,19-20H2,1-3H3/p+1
InChIKeyJBODUHRLRKYGIH-UHFFFAOYSA-O
XLogP4.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.70
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

ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269528
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269571
ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269760
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269653
methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
CID 170269603
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
1-(1-ethylazepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 160848987

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate (CID 170269548) is methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate is COC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CC1.
What is the InChIKey of methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is JBODUHRLRKYGIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N2O5/c1-21-17-22(2)26(24(18-21)27(33)35-3)30-28(34)29(13-14-29)31(15-9-4-5-10-16-31)19-25(32)36-20-23-11-7-6-8-12-23/h6-8,11-12,17-18H,4-5,9-10,13-16,19-20H2,1-3H3/p+1.
What are the key properties of methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 493.62 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 170269548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).