tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate

C31H42N4O4 — CID 11953092

IUPACtert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccnc2CC2CCCN(c3ccc(C4CCOCC4)cc3)C2=O)CC1
InChIInChI=1S/C31H42N4O4/c1-31(2,3)39-30(37)34-18-16-33(17-19-34)28-7-4-14-32-27(28)22-25-6-5-15-35(29(25)36)26-10-8-23(9-11-26)24-12-20-38-21-13-24/h4,7-11,14,24-25H,5-6,12-13,15-22H2,1-3H3
InChIKeyOGLLCZFBHTZUBC-UHFFFAOYSA-N
MW534.70 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 11953092) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID11953092
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Nametert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccnc2CC2CCCN(c3ccc(C4CCOCC4)cc3)C2=O)CC1
InChIInChI=1S/C31H42N4O4/c1-31(2,3)39-30(37)34-18-16-33(17-19-34)28-7-4-14-32-27(28)22-25-6-5-15-35(29(25)36)26-10-8-23(9-11-26)24-12-20-38-21-13-24/h4,7-11,14,24-25H,5-6,12-13,15-22H2,1-3H3
InChIKeyOGLLCZFBHTZUBC-UHFFFAOYSA-N
XLogP5.02
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[3-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]piperidin-2-one
CID 11952774
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[3-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541722
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 168503568
1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
CID 11611550
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
tert-butyl 4-(2-amino-5-cyclopropyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 165132372
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate (CID 11953092) is tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccnc2CC2CCCN(c3ccc(C4CCOCC4)cc3)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is OGLLCZFBHTZUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-31(2,3)39-30(37)34-18-16-33(17-19-34)28-7-4-14-32-27(28)22-25-6-5-15-35(29(25)36)26-10-8-23(9-11-26)24-12-20-38-21-13-24/h4,7-11,14,24-25H,5-6,12-13,15-22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-[4-(oxan-4-yl)phenyl]-2-oxopiperidin-3-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 11953092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).