ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

C21H23ClN4O3 — CID 5308415

IUPACethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H23ClN4O3/c1-2-29-21(28)25-11-9-15(10-12-25)26-19(24-18-8-7-14(22)13-23-18)16-5-3-4-6-17(16)20(26)27/h3-8,13,15,19H,2,9-12H2,1H3,(H,23,24)
InChIKeyHXKLWJKPJVSLMM-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.92
Rot. Bonds4

About ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 5308415) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID5308415
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Nameethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H23ClN4O3/c1-2-29-21(28)25-11-9-15(10-12-25)26-19(24-18-8-7-14(22)13-23-18)16-5-3-4-6-17(16)20(26)27/h3-8,13,15,19H,2,9-12H2,1H3,(H,23,24)
InChIKeyHXKLWJKPJVSLMM-UHFFFAOYSA-N
XLogP3.92
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 5308415) is ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is HXKLWJKPJVSLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-2-29-21(28)25-11-9-15(10-12-25)26-19(24-18-8-7-14(22)13-23-18)16-5-3-4-6-17(16)20(26)27/h3-8,13,15,19H,2,9-12H2,1H3,(H,23,24).
What are the key properties of ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(5-chloro-2-pyridinyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5308415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).