ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

C26H29N3O6 — CID 5309282

IUPACethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)OCC)CC1)C2
InChIInChI=1S/C26H29N3O6/c1-3-34-25(32)19-9-5-6-11-21(19)27-23(30)20-10-7-8-17-16-29(24(31)22(17)20)18-12-14-28(15-13-18)26(33)35-4-2/h5-11,18H,3-4,12-16H2,1-2H3,(H,27,30)
InChIKeySJILNKMYYGQEEV-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.69
Rot. Bonds6

About ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 5309282) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID5309282
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Nameethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)OCC)CC1)C2
InChIInChI=1S/C26H29N3O6/c1-3-34-25(32)19-9-5-6-11-21(19)27-23(30)20-10-7-8-17-16-29(24(31)22(17)20)18-12-14-28(15-13-18)26(33)35-4-2/h5-11,18H,3-4,12-16H2,1-2H3,(H,27,30)
InChIKeySJILNKMYYGQEEV-UHFFFAOYSA-N
XLogP3.69
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[[[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-4-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
CID 5307705
N-(o-Carboxyphenyl)-2-oxo-1-phenyl-4-pyrrolidinecarboxamide
CID 217791
Methyl 2-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoate
CID 2856288
(2S)-N-(2-ethylphenyl)-5-oxo-1-(3-oxo-1,3-dihydroisobenzofuran-1-yl)pyrrolidine-2-carboxamide
CID 16399068
1,3-Dimethyl 5-({2-[1-(ethoxycarbonyl)piperidin-4-YL]-3-oxo-2,3-dihydro-1H-isoindol-1-YL}amino)benzene-1,3-dicarboxylate
CID 5309161
4-[7-[(4-Fluorophenyl)carbamoyl]-1-keto-isoindolin-2-yl]piperidine-1-carboxylic acid ethyl ester
CID 9550958
2-{4-[3-(1,4-Dioxo-hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-propyl]-piperazin-1-yl}-benzoic acid propyl ester
CID 10670866
ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 24793793
2-{[(2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 1316238
methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate
CID 56950156
2-{[1-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carbonyl]-amino}-benzoic acid methyl ester
CID 644842
2-{2-[4-(2-Methyl-benzoylamino)-piperidin-1-yl]-acetylamino}-benzoic acid methyl ester
CID 651058

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 5309282) is ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)c1ccccc1NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)OCC)CC1)C2.
What is the InChIKey of ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is SJILNKMYYGQEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-3-34-25(32)19-9-5-6-11-21(19)27-23(30)20-10-7-8-17-16-29(24(31)22(17)20)18-12-14-28(15-13-18)26(33)35-4-2/h5-11,18H,3-4,12-16H2,1-2H3,(H,27,30).
What are the key properties of ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-ethoxycarbonylphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5309282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).