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

C24H27N3O5 — CID 24792894

IUPACethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccccc4OC)c3C2=O)CC1
InChIInChI=1S/C24H27N3O5/c1-3-32-24(30)26-13-11-17(12-14-26)27-15-16-7-6-8-18(21(16)23(27)29)22(28)25-19-9-4-5-10-20(19)31-2/h4-10,17H,3,11-15H2,1-2H3,(H,25,28)
InChIKeyIVNYXROHLTWWPW-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.52
Rot. Bonds5

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

ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 24792894) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID24792894
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Nameethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccccc4OC)c3C2=O)CC1
InChIInChI=1S/C24H27N3O5/c1-3-32-24(30)26-13-11-17(12-14-26)27-15-16-7-6-8-18(21(16)23(27)29)22(28)25-19-9-4-5-10-20(19)31-2/h4-10,17H,3,11-15H2,1-2H3,(H,25,28)
InChIKeyIVNYXROHLTWWPW-UHFFFAOYSA-N
XLogP3.52
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Etomidoline
CID 3309
Nan 190
CID 4431
2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione hydrobromide (1:1)
CID 107966
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
4-[[[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-4-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
CID 5307705
2-(4-Dimethylamino-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid {2-hydroxy-3-[4-(2-isopropoxy-phenyl)-piperazin-1-yl]-propyl}-amide
CID 9894665
2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10506729
2-(4-methylphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10530491
2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10674055
2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10674564
2-[4-(dimethylamino)phenyl]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 10674840
2-(4-hydroxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 10721568

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 24792894) is ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccccc4OC)c3C2=O)CC1.
What is the InChIKey of ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is IVNYXROHLTWWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-3-32-24(30)26-13-11-17(12-14-26)27-15-16-7-6-8-18(21(16)23(27)29)22(28)25-19-9-4-5-10-20(19)31-2/h4-10,17H,3,11-15H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24792894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).