3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C21H26N4O3 — CID 662022

IUPAC3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC(C)CCOC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIInChI=1S/C21H26N4O3/c1-13(2)9-11-28-21(26)17-18-20(24-16-8-4-3-7-15(16)23-18)25(19(17)22)12-14-6-5-10-27-14/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3
InChIKeyPPRJPZNDBSKQJT-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.55
Rot. Bonds6

About 3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 662022) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID662022
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC(C)CCOC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIInChI=1S/C21H26N4O3/c1-13(2)9-11-28-21(26)17-18-20(24-16-8-4-3-7-15(16)23-18)25(19(17)22)12-14-6-5-10-27-14/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3
InChIKeyPPRJPZNDBSKQJT-UHFFFAOYSA-N
XLogP3.55
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 662361
oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3727119
[(2S)-oxolan-2-yl]methyl 2-amino-1-[(2R)-butan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7529854
[(2S)-oxolan-2-yl]methyl 2-amino-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2032466
[(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2020304
[(2R)-oxolan-2-yl]methyl 2-amino-1-(2,5-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021017
[(2R)-oxolan-2-yl]methyl 2-amino-1-(4-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2022291
2-amino-1-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 661682
[(2R)-oxolan-2-yl]methyl 2-amino-1-(4-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852214
oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3306058
[(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2022166
[(2R)-oxolan-2-yl]methyl 2-amino-1-(3-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2013523

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of 3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 662022) is 3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for 3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CC(C)CCOC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12.
What is the InChIKey of 3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is PPRJPZNDBSKQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13(2)9-11-28-21(26)17-18-20(24-16-8-4-3-7-15(16)23-18)25(19(17)22)12-14-6-5-10-27-14/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3.
What are the key properties of 3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 662022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).