ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

C24H25N3O6 — CID 24793642

IUPACethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)cc4)cc3C2=O)CC1
InChIInChI=1S/C24H25N3O6/c1-3-33-24(31)26-12-10-17(11-13-26)27-22(29)19-9-4-15(14-20(19)23(27)30)21(28)25-16-5-7-18(32-2)8-6-16/h4-9,14,17H,3,10-13H2,1-2H3,(H,25,28)
InChIKeyBXPJTQIASPSREN-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (PubChem CID 24793642) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
PubChem CID24793642
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Nameethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)cc4)cc3C2=O)CC1
InChIInChI=1S/C24H25N3O6/c1-3-33-24(31)26-12-10-17(11-13-26)27-22(29)19-9-4-15(14-20(19)23(27)30)21(28)25-16-5-7-18(32-2)8-6-16/h4-9,14,17H,3,10-13H2,1-2H3,(H,25,28)
InChIKeyBXPJTQIASPSREN-UHFFFAOYSA-N
XLogP3.16
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Amphotalide
CID 71806
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
(4S)-4-amino-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-phenoxyphenyl)pentanamide
CID 24901643
4-[[[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-4-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
CID 5307705
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-hydroxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 10721568
2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5309875
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 10506673
2-(4-methoxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10578715

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (CID 24793642) is ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)cc4)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is BXPJTQIASPSREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-3-33-24(31)26-12-10-17(11-13-26)27-22(29)19-9-4-15(14-20(19)23(27)30)21(28)25-16-5-7-18(32-2)8-6-16/h4-9,14,17H,3,10-13H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24793642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).