tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate

C22H29ClN4O2 — CID 54414872

IUPACtert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ncn2c1C(C)(C)N(CN1CCCC1)c1cc(Cl)ccc1-2
InChIInChI=1S/C22H29ClN4O2/c1-21(2,3)29-20(28)18-19-22(4,5)27(14-25-10-6-7-11-25)17-12-15(23)8-9-16(17)26(19)13-24-18/h8-9,12-13H,6-7,10-11,14H2,1-5H3
InChIKeyVWRSIBRFKQGSSU-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 54414872) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID54414872
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Nametert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ncn2c1C(C)(C)N(CN1CCCC1)c1cc(Cl)ccc1-2
InChIInChI=1S/C22H29ClN4O2/c1-21(2,3)29-20(28)18-19-22(4,5)27(14-25-10-6-7-11-25)17-12-15(23)8-9-16(17)26(19)13-24-18/h8-9,12-13H,6-7,10-11,14H2,1-5H3
InChIKeyVWRSIBRFKQGSSU-UHFFFAOYSA-N
XLogP4.59
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate with MolForge

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Related Compounds

tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate
CID 22912879
tert-butyl 5-[[(2S)-2-aminopropyl]-(2-hydroxyethyl)carbamoyl]-7-chloro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
CID 10599636
tert-butyl 7-fluoro-4,4-dimethyl-5-(3,4,5-trimethylpiperazine-1-carbonyl)imidazo[1,5-a]quinoxaline-3-carboxylate
CID 54518099
tert-butyl 6-chloro-5-(pyrrolidine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
CID 22912835
tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10337916
tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate
CID 132990407
tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10066952
tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate
CID 132990403
tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10808192
tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate
CID 134213191
tert-butyl 7-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
CID 10740368
tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate
CID 160700294

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate (CID 54414872) is tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate is CC(C)(C)OC(=O)c1ncn2c1C(C)(C)N(CN1CCCC1)c1cc(Cl)ccc1-2.
What is the InChIKey of tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is VWRSIBRFKQGSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-21(2,3)29-20(28)18-19-22(4,5)27(14-25-10-6-7-11-25)17-12-15(23)8-9-16(17)26(19)13-24-18/h8-9,12-13H,6-7,10-11,14H2,1-5H3.
What are the key properties of tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 416.95 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-4,4-dimethyl-5-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 54414872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).