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

C26H35N4O5+ — CID 173063874

IUPACtert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]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/C26H34N4O5/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/h7-8,11-12,16-17H,9-10,13-15H2,1-6H3/p+1
InChIKeyBBGFODRSBMMOHS-UHFFFAOYSA-O
MW483.59 g/mol
LogP3.78
Rot. Bonds2

About 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

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 (PubChem CID 173063874) has the molecular formula C26H35N4O5+ and a molecular weight of 483.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate
PubChem CID173063874
Molecular FormulaC26H35N4O5+
Molecular Weight483.59 g/mol
Exact Mass483.26
IUPAC Nametert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]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/C26H34N4O5/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/h7-8,11-12,16-17H,9-10,13-15H2,1-6H3/p+1
InChIKeyBBGFODRSBMMOHS-UHFFFAOYSA-O
XLogP3.78
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl 3-[[1-(3-methylbutyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate
CID 22319423
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate
CID 71231553
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl 3-[(9-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methyl]-2-oxopiperidine-1-carboxylate
CID 123234978
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
CID 145068213
tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90893433
tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
CID 90458862
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10522627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-yl]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate?
The InChIKey is BBGFODRSBMMOHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34N4O5/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/h7-8,11-12,16-17H,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-yl]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate?
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 has a molecular weight of 483.59 g/mol, XLogP of 3.78, 2 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-yl]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate is sourced from PubChem (CID 173063874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).