2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C21H25N5O2 — CID 71732050

IUPAC2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESC[C@H](O)c1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C
InChIInChI=1S/C21H25N5O2/c1-11(27)17-19(26-21(2,3)4)25-18-12(6-5-7-15(18)24-17)16-10-13-14(23-16)8-9-22-20(13)28/h5-7,10-11,23,27H,8-9H2,1-4H3,(H,22,28)(H,25,26)/t11-/m0/s1
InChIKeyRHIDXFBMAIUIMQ-NSHDSACASA-N
MW379.46 g/mol
LogP3.17
Rot. Bonds3

About 2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 71732050) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID71732050
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESC[C@H](O)c1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C
InChIInChI=1S/C21H25N5O2/c1-11(27)17-19(26-21(2,3)4)25-18-12(6-5-7-15(18)24-17)16-10-13-14(23-16)8-9-22-20(13)28/h5-7,10-11,23,27H,8-9H2,1-4H3,(H,22,28)(H,25,26)/t11-/m0/s1
InChIKeyRHIDXFBMAIUIMQ-NSHDSACASA-N
XLogP3.17
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
8-bromo-N-tert-butyl-3-ethylquinoxalin-2-amine;5-bromo-3-chloro-2-ethylquinoxaline;5-bromo-3-chloro-2-methylquinoxaline;2-[3-(tert-butylamino)-2-ethylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 157225112
2-(3-amino-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;cyclopropanecarbonyl chloride;N-[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]cyclopropanecarboxamide
CID 158272332
2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
CID 158340662
sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 158518274
2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163249945
2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
CID 158990222
2-[6-(1-ethoxyethenyl)-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250015
2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 136508628
2-[2-(morpholine-4-carbonyl)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 118511982
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 71732050) is 2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is C[C@H](O)c1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C.
What is the InChIKey of 2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is RHIDXFBMAIUIMQ-NSHDSACASA-N. The full InChI is InChI=1S/C21H25N5O2/c1-11(27)17-19(26-21(2,3)4)25-18-12(6-5-7-15(18)24-17)16-10-13-14(23-16)8-9-22-20(13)28/h5-7,10-11,23,27H,8-9H2,1-4H3,(H,22,28)(H,25,26)/t11-/m0/s1.
What are the key properties of 2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 379.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylamino)-2-[(1S)-1-hydroxyethyl]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 71732050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).