tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate

C26H31N3O4 — CID 58522855

IUPACtert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C3=NCC(=O)CC3c3ccccn3)cc2)CC1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)33-25(31)29-14-11-21(12-15-29)32-20-9-7-18(8-10-20)24-22(16-19(30)17-28-24)23-6-4-5-13-27-23/h4-10,13,21-22H,11-12,14-17H2,1-3H3
InChIKeyQLJKHRLRUNYCSY-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate (PubChem CID 58522855) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate
PubChem CID58522855
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nametert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C3=NCC(=O)CC3c3ccccn3)cc2)CC1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)33-25(31)29-14-11-21(12-15-29)32-20-9-7-18(8-10-20)24-22(16-19(30)17-28-24)23-6-4-5-13-27-23/h4-10,13,21-22H,11-12,14-17H2,1-3H3
InChIKeyQLJKHRLRUNYCSY-UHFFFAOYSA-N
XLogP4.41
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
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tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
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CID 175122139
tert-butyl 4-[4-(5-oxooxolan-3-yl)phenoxy]piperidine-1-carboxylate
CID 67011014
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
2-methoxy-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 70065571
tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate
CID 58293886
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 4-[4-(2-methyl-4-oxoquinazolin-3-yl)phenoxy]piperidine-1-carboxylate
CID 23151302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate (CID 58522855) is tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(C3=NCC(=O)CC3c3ccccn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate?
The InChIKey is QLJKHRLRUNYCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-26(2,3)33-25(31)29-14-11-21(12-15-29)32-20-9-7-18(8-10-20)24-22(16-19(30)17-28-24)23-6-4-5-13-27-23/h4-10,13,21-22H,11-12,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-oxo-5-pyridin-2-yl-4,5-dihydro-2H-pyridin-6-yl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 58522855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).