ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate

C26H30N8O5 — CID 162376600

IUPACethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(NC(=O)c2ccnc(N3CCC(C(=O)N4OCC[C@H]4c4cncc(C#N)c4)CC3)n2)C1
InChIInChI=1S/C26H30N8O5/c1-2-38-26(37)33-15-20(16-33)30-23(35)21-3-7-29-25(31-21)32-8-4-18(5-9-32)24(36)34-22(6-10-39-34)19-11-17(12-27)13-28-14-19/h3,7,11,13-14,18,20,22H,2,4-6,8-10,15-16H2,1H3,(H,30,35)/t22-/m0/s1
InChIKeyLSMZTQJBLIBOLI-QFIPXVFZSA-N
MW534.58 g/mol
LogP1.44
Rot. Bonds6

About ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate

ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 162376600) has the molecular formula C26H30N8O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate
PubChem CID162376600
Molecular FormulaC26H30N8O5
Molecular Weight534.58 g/mol
Exact Mass534.23
IUPAC Nameethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(NC(=O)c2ccnc(N3CCC(C(=O)N4OCC[C@H]4c4cncc(C#N)c4)CC3)n2)C1
InChIInChI=1S/C26H30N8O5/c1-2-38-26(37)33-15-20(16-33)30-23(35)21-3-7-29-25(31-21)32-8-4-18(5-9-32)24(36)34-22(6-10-39-34)19-11-17(12-27)13-28-14-19/h3,7,11,13-14,18,20,22H,2,4-6,8-10,15-16H2,1H3,(H,30,35)/t22-/m0/s1
InChIKeyLSMZTQJBLIBOLI-QFIPXVFZSA-N
XLogP1.44
TPSA153.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[(3S)-2-[1-(4-formylpyrimidin-2-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 170001085
2-[(3S,4S)-4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 162376243
methyl 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-4-methylpiperidin-1-yl]pyrimidine-4-carboxylate
CID 162376386
5-[(3S)-2-[1-(6-oxo-1H-pyrimidin-2-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 162376315
2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxamide
CID 162376527
tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376389
5-[(3S)-2-(piperidine-4-carbonyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 162376340
3-fluoro-5-[2-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 170776244
2-methyl-5-[(3S)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 169090117
5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172582773
2-[4-[3-(6-amino-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
CID 162376533
2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile
CID 175447817

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate?
The IUPAC name of ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate (CID 162376600) is ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate?
The canonical SMILES for ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate is CCOC(=O)N1CC(NC(=O)c2ccnc(N3CCC(C(=O)N4OCC[C@H]4c4cncc(C#N)c4)CC3)n2)C1.
What is the InChIKey of ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate?
The InChIKey is LSMZTQJBLIBOLI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N8O5/c1-2-38-26(37)33-15-20(16-33)30-23(35)21-3-7-29-25(31-21)32-8-4-18(5-9-32)24(36)34-22(6-10-39-34)19-11-17(12-27)13-28-14-19/h3,7,11,13-14,18,20,22H,2,4-6,8-10,15-16H2,1H3,(H,30,35)/t22-/m0/s1.
What are the key properties of ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate?
ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 162376600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).