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

C24H25N3O6 — CID 24792876

IUPACethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4cccc(OC)c4)cc3C2=O)CC1
InChIInChI=1S/C24H25N3O6/c1-3-33-24(31)26-11-9-17(10-12-26)27-22(29)19-8-7-15(13-20(19)23(27)30)21(28)25-16-5-4-6-18(14-16)32-2/h4-8,13-14,17H,3,9-12H2,1-2H3,(H,25,28)
InChIKeyGGWVNXKAXIBWDJ-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (PubChem CID 24792876) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
PubChem CID24792876
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Nameethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4cccc(OC)c4)cc3C2=O)CC1
InChIInChI=1S/C24H25N3O6/c1-3-33-24(31)26-11-9-17(10-12-26)27-22(29)19-8-7-15(13-20(19)23(27)30)21(28)25-16-5-4-6-18(14-16)32-2/h4-8,13-14,17H,3,9-12H2,1-2H3,(H,25,28)
InChIKeyGGWVNXKAXIBWDJ-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

1-(3-methoxyphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329893
4-[[[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-4-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
CID 5307705
2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one
CID 25267014
2-(3-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
CID 2943611
2-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 164628184
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methoxy-phenyl)-propionamide
CID 682229
N-(2-ethoxyphenyl)-2-ethyl-1,3-dioxo-5-isoindolinecarboxamide
CID 1331949
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 2221614
N-(3-methoxyphenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolecarboxamide
CID 1939777
N-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzamide
CID 2914023
N-(3,4-dimethoxyphenyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 3236167
2-(2-methoxyethyl)-N-(2-methoxyphenyl)-3-oxoisoindoline-4-carboxamide
CID 3239814

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (CID 24792876) is ethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4cccc(OC)c4)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is GGWVNXKAXIBWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-3-33-24(31)26-11-9-17(10-12-26)27-22(29)19-8-7-15(13-20(19)23(27)30)21(28)25-16-5-4-6-18(14-16)32-2/h4-8,13-14,17H,3,9-12H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[5-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[(3-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-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24792876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).