oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C28H24N4O4 — CID 3306058

IUPACoxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESNc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H24N4O4/c29-26-24(28(33)35-17-21-9-6-16-34-21)25-27(31-23-11-5-4-10-22(23)30-25)32(26)18-12-14-20(15-13-18)36-19-7-2-1-3-8-19/h1-5,7-8,10-15,21H,6,9,16-17,29H2
InChIKeyOHUBMLPZPZMBMF-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.28
Rot. Bonds6

About oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3306058) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3306058
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Nameoxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESNc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H24N4O4/c29-26-24(28(33)35-17-21-9-6-16-34-21)25-27(31-23-11-5-4-10-22(23)30-25)32(26)18-12-14-20(15-13-18)36-19-7-2-1-3-8-19/h1-5,7-8,10-15,21H,6,9,16-17,29H2
InChIKeyOHUBMLPZPZMBMF-UHFFFAOYSA-N
XLogP5.28
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(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-(4-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2022291
[(2R)-oxolan-2-yl]methyl 2-amino-1-(4-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852214
[(2R)-oxolan-2-yl]methyl 2-amino-1-(3-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2013523
[(2R)-oxolan-2-yl]methyl 2-amino-1-(2,5-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021017
[(2S)-oxolan-2-yl]methyl 2-amino-1-[(2R)-butan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7529854
oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3727119
[(2S)-oxolan-2-yl]methyl 2-amino-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2032466
2-amino-1-(4-octoxyphenyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4681429
[(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2022166
3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 662022
ethyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987444

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3306058) is oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is OHUBMLPZPZMBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c29-26-24(28(33)35-17-21-9-6-16-34-21)25-27(31-23-11-5-4-10-22(23)30-25)32(26)18-12-14-20(15-13-18)36-19-7-2-1-3-8-19/h1-5,7-8,10-15,21H,6,9,16-17,29H2.
What are the key properties of oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3306058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).