ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate

C25H33N3O5 — CID 86687860

IUPACethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(=O)n(-c2ccc(CN3CCC(NC(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C25H33N3O5/c1-5-32-23(30)19-8-11-22(29)28(17-19)21-9-6-18(7-10-21)16-27-14-12-20(13-15-27)26-24(31)33-25(2,3)4/h6-11,17,20H,5,12-16H2,1-4H3,(H,26,31)
InChIKeyITJDSEHCXWZWHK-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.50
Rot. Bonds6

About ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate

ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate (PubChem CID 86687860) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate
PubChem CID86687860
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nameethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(=O)n(-c2ccc(CN3CCC(NC(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C25H33N3O5/c1-5-32-23(30)19-8-11-22(29)28(17-19)21-9-6-18(7-10-21)16-27-14-12-20(13-15-27)26-24(31)33-25(2,3)4/h6-11,17,20H,5,12-16H2,1-4H3,(H,26,31)
InChIKeyITJDSEHCXWZWHK-UHFFFAOYSA-N
XLogP3.50
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate
CID 154652494
ethyl 1-(4-ethoxycarbonylphenyl)-6-oxopyridine-3-carboxylate
CID 11278480
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
ethyl (4S)-4-(4-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181366
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate (CID 86687860) is ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate is CCOC(=O)c1ccc(=O)n(-c2ccc(CN3CCC(NC(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate?
The InChIKey is ITJDSEHCXWZWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-5-32-23(30)19-8-11-22(29)28(17-19)21-9-6-18(7-10-21)16-27-14-12-20(13-15-27)26-24(31)33-25(2,3)4/h6-11,17,20H,5,12-16H2,1-4H3,(H,26,31).
What are the key properties of ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate?
ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phenyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 86687860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).