tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate

C31H35N5O5 — CID 139407604

IUPACtert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3)c2)on1
InChIInChI=1S/C31H35N5O5/c1-21-14-27(41-34-21)25-8-9-28(37)36(19-25)18-23-6-5-7-24(15-23)29-32-16-26(17-33-29)39-20-22-10-12-35(13-11-22)30(38)40-31(2,3)4/h5-9,14-17,19,22H,10-13,18,20H2,1-4H3
InChIKeyVVFRDEKWOQURQS-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.34
Rot. Bonds7

About tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 139407604) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID139407604
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Nametert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3)c2)on1
InChIInChI=1S/C31H35N5O5/c1-21-14-27(41-34-21)25-8-9-28(37)36(19-25)18-23-6-5-7-24(15-23)29-32-16-26(17-33-29)39-20-22-10-12-35(13-11-22)30(38)40-31(2,3)4/h5-9,14-17,19,22H,10-13,18,20H2,1-4H3
InChIKeyVVFRDEKWOQURQS-UHFFFAOYSA-N
XLogP5.34
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 139407375
tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 161495290
tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 58477522
tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 155039489
tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate
CID 58477509
CID 163539219
CID 163539219
tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate
CID 171637075
4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate
CID 155039811
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 59484948
tert-butyl 4-[[1-[(3-cyanophenyl)methyl]-2-sulfanylidene-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 56639743
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (CID 139407604) is tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is Cc1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3)c2)on1.
What is the InChIKey of tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is VVFRDEKWOQURQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-21-14-27(41-34-21)25-8-9-28(37)36(19-25)18-23-6-5-7-24(15-23)29-32-16-26(17-33-29)39-20-22-10-12-35(13-11-22)30(38)40-31(2,3)4/h5-9,14-17,19,22H,10-13,18,20H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139407604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).