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

C25H27N3O7 — CID 24789439

IUPACethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)c(OC)c4)cc3C2=O)CC1
InChIInChI=1S/C25H27N3O7/c1-4-35-25(32)27-11-9-17(10-12-27)28-23(30)18-7-5-15(13-19(18)24(28)31)22(29)26-16-6-8-20(33-2)21(14-16)34-3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,26,29)
InChIKeyJRFZCRQYYBXJSF-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.17
Rot. Bonds6

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

ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (PubChem CID 24789439) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
PubChem CID24789439
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Nameethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)c(OC)c4)cc3C2=O)CC1
InChIInChI=1S/C25H27N3O7/c1-4-35-25(32)27-11-9-17(10-12-27)28-23(30)18-7-5-15(13-19(18)24(28)31)22(29)26-16-6-8-20(33-2)21(14-16)34-3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,26,29)
InChIKeyJRFZCRQYYBXJSF-UHFFFAOYSA-N
XLogP3.17
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 10793720
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 2221614
N-1,3-benzodioxol-5-yl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-L-prolinamide
CID 16399116
N-(3-methoxyphenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolecarboxamide
CID 1939777
N-(3,4-dimethoxyphenyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 3236167
N-1,3-benzodioxol-5-yl-2-cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 3243353
N-1,3-benzodioxol-5-yl-3-oxo-2-propylisoindoline-4-carboxamide
CID 3244572
5-Methyl-2-(3,4,5-trimethoxyphenyl)isoindoline-1,3-dione
CID 3528757
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1,3-dioxoisoindoline-5-carboxamide
CID 4304499
ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 24793793
2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one
CID 9799300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (CID 24789439) is ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)c(OC)c4)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is JRFZCRQYYBXJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-4-35-25(32)27-11-9-17(10-12-27)28-23(30)18-7-5-15(13-19(18)24(28)31)22(29)26-16-6-8-20(33-2)21(14-16)34-3/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,26,29).
What are the key properties of ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(3,4-dimethoxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24789439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).