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

C23H26N4O4 — CID 5309901

IUPACethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccccn4)c3C2=O)CC1
InChIInChI=1S/C23H26N4O4/c1-2-31-23(30)26-12-9-18(10-13-26)27-15-16-6-5-8-19(20(16)22(27)29)21(28)25-14-17-7-3-4-11-24-17/h3-8,11,18H,2,9-10,12-15H2,1H3,(H,25,28)
InChIKeyMMNHOCVCSUIZKM-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.59
Rot. Bonds5

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

ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 5309901) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID5309901
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nameethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccccn4)c3C2=O)CC1
InChIInChI=1S/C23H26N4O4/c1-2-31-23(30)26-12-9-18(10-13-26)27-15-16-6-5-8-19(20(16)22(27)29)21(28)25-14-17-7-3-4-11-24-17/h3-8,11,18H,2,9-10,12-15H2,1H3,(H,25,28)
InChIKeyMMNHOCVCSUIZKM-UHFFFAOYSA-N
XLogP2.59
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 5309901) is ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccccn4)c3C2=O)CC1.
What is the InChIKey of ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is MMNHOCVCSUIZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-31-23(30)26-12-9-18(10-13-26)27-15-16-6-5-8-19(20(16)22(27)29)21(28)25-14-17-7-3-4-11-24-17/h3-8,11,18H,2,9-10,12-15H2,1H3,(H,25,28).
What are the key properties of ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5309901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).