tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate

C26H33N4O5+ — CID 173063866

IUPACtert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=CC2=C3CN(C(=O)OC(C)(C)C)c4ccccc4[NH+]3C=N2)C1=O
InChIInChI=1S/C26H32N4O5/c1-25(2,3)34-23(32)28-13-9-10-17(22(28)31)14-18-21-15-29(24(33)35-26(4,5)6)19-11-7-8-12-20(19)30(21)16-27-18/h7-8,11-12,14,16H,9-10,13,15H2,1-6H3/p+1
InChIKeyGXVMXPGKNDDHMP-UHFFFAOYSA-O
MW481.57 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate (PubChem CID 173063866) has the molecular formula C26H33N4O5+ and a molecular weight of 481.57 g/mol. Its IUPAC name is tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate
PubChem CID173063866
Molecular FormulaC26H33N4O5+
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Nametert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=CC2=C3CN(C(=O)OC(C)(C)C)c4ccccc4[NH+]3C=N2)C1=O
InChIInChI=1S/C26H32N4O5/c1-25(2,3)34-23(32)28-13-9-10-17(22(28)31)14-18-21-15-29(24(33)35-26(4,5)6)19-11-7-8-12-20(19)30(21)16-27-18/h7-8,11-12,14,16H,9-10,13,15H2,1-6H3/p+1
InChIKeyGXVMXPGKNDDHMP-UHFFFAOYSA-O
XLogP3.70
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate
CID 173063874
tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate
CID 20872897
tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate
CID 10389621
tert-butyl (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopiperidine-1-carboxylate
CID 140686786
tert-butyl (3E)-3-[(8-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methylidene]-2-oxopiperidine-1-carboxylate
CID 67329189
tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate
CID 138983720
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate
CID 177188718
tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90893433
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496
tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate
CID 100949437
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxopyrrolidine-1-carboxylate
CID 157302779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate?
The IUPAC name of tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate (CID 173063866) is tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate is CC(C)(C)OC(=O)N1CCCC(=CC2=C3CN(C(=O)OC(C)(C)C)c4ccccc4[NH+]3C=N2)C1=O.
What is the InChIKey of tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate?
The InChIKey is GXVMXPGKNDDHMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N4O5/c1-25(2,3)34-23(32)28-13-9-10-17(22(28)31)14-18-21-15-29(24(33)35-26(4,5)6)19-11-7-8-12-20(19)30(21)16-27-18/h7-8,11-12,14,16H,9-10,13,15H2,1-6H3/p+1.
What are the key properties of tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate?
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate is sourced from PubChem (CID 173063866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).