tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate

C25H31N5O3 — CID 71732052

IUPACtert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate
SMILESCc1nc2cccc(-c3cc4c([nH]3)[C@@H](C)N(C(=O)OC(C)(C)C)C4=O)c2nc1NC(C)(C)C
InChIInChI=1S/C25H31N5O3/c1-13-21(29-24(3,4)5)28-20-15(10-9-11-17(20)26-13)18-12-16-19(27-18)14(2)30(22(16)31)23(32)33-25(6,7)8/h9-12,14,27H,1-8H3,(H,28,29)/t14-/m1/s1
InChIKeyAOOOVPXXJPJQMK-CQSZACIVSA-N
MW449.56 g/mol
LogP5.60
Rot. Bonds2

About tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate

tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate (PubChem CID 71732052) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate
PubChem CID71732052
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nametert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate
SMILESCc1nc2cccc(-c3cc4c([nH]3)[C@@H](C)N(C(=O)OC(C)(C)C)C4=O)c2nc1NC(C)(C)C
InChIInChI=1S/C25H31N5O3/c1-13-21(29-24(3,4)5)28-20-15(10-9-11-17(20)26-13)18-12-16-19(27-18)14(2)30(22(16)31)23(32)33-25(6,7)8/h9-12,14,27H,1-8H3,(H,28,29)/t14-/m1/s1
InChIKeyAOOOVPXXJPJQMK-CQSZACIVSA-N
XLogP5.60
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 90035484
(6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
CID 71731782
2-[3-[[(E)-but-2-enyl]amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 144566495
2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
CID 164979441
2-(aminomethyl)-5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1H-pyrrole-3-carboxylic acid;2-bromo-1-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]ethanone;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;tert-butyl N-[5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-3-ethyl-2,5-dioxopentyl]carbamate;tert-butyl N-(2,4-dioxopentyl)carbamate;carbon dioxide;ethyl 5-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate;hydrochloride
CID 159425033
tert-butyl 5-bromo-7-dimethylphosphoryl-1-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 171062812
tert-butyl 2-amino-7-methyl-4-methylsulfanyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 122462332
2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride
CID 158087256
tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate
CID 175771501
(9S)-17-methyl-3,7,15,18,24-pentazahexacyclo[14.6.2.12,5.112,14.04,9.019,23]hexacosa-1(23),2(26),4,11,16(24),17,19,21-octaen-6-one
CID 90058782
tert-butyl 6,8-diazatricyclo[7.1.1.02,7]undeca-1(10),2(7),3,5-tetraene-8-carboxylate
CID 164883537
tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968732

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate (CID 71732052) is tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate is Cc1nc2cccc(-c3cc4c([nH]3)[C@@H](C)N(C(=O)OC(C)(C)C)C4=O)c2nc1NC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate?
The InChIKey is AOOOVPXXJPJQMK-CQSZACIVSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-13-21(29-24(3,4)5)28-20-15(10-9-11-17(20)26-13)18-12-16-19(27-18)14(2)30(22(16)31)23(32)33-25(6,7)8/h9-12,14,27H,1-8H3,(H,28,29)/t14-/m1/s1.
What are the key properties of tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate?
tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-6-methyl-4-oxo-1,6-dihydropyrrolo[3,4-b]pyrrole-5-carboxylate is sourced from PubChem (CID 71732052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).