[(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C24H28N4O3 — CID 2022166

IUPAC[(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESNc1c(C(=O)OC[C@@H]2CCCO2)c2nc3ccccc3nc2n1CCC1=CCCCC1
InChIInChI=1S/C24H28N4O3/c25-22-20(24(29)31-15-17-9-6-14-30-17)21-23(27-19-11-5-4-10-18(19)26-21)28(22)13-12-16-7-2-1-3-8-16/h4-5,7,10-11,17H,1-3,6,8-9,12-15,25H2/t17-/m0/s1
InChIKeyQALLZFMVFXEVLJ-KRWDZBQOSA-N
MW420.51 g/mol
LogP4.39
Rot. Bonds6

About [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

[(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 2022166) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID2022166
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name[(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESNc1c(C(=O)OC[C@@H]2CCCO2)c2nc3ccccc3nc2n1CCC1=CCCCC1
InChIInChI=1S/C24H28N4O3/c25-22-20(24(29)31-15-17-9-6-14-30-17)21-23(27-19-11-5-4-10-18(19)26-21)28(22)13-12-16-7-2-1-3-8-16/h4-5,7,10-11,17H,1-3,6,8-9,12-15,25H2/t17-/m0/s1
InChIKeyQALLZFMVFXEVLJ-KRWDZBQOSA-N
XLogP4.39
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Related Compounds

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
[(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
[(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-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2020304
oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3306058
[(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-(4-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852214
3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 662022
2-amino-1-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 661682
oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate
CID 22695910

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 2022166) is [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is Nc1c(C(=O)OC[C@@H]2CCCO2)c2nc3ccccc3nc2n1CCC1=CCCCC1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is QALLZFMVFXEVLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N4O3/c25-22-20(24(29)31-15-17-9-6-14-30-17)21-23(27-19-11-5-4-10-18(19)26-21)28(22)13-12-16-7-2-1-3-8-16/h4-5,7,10-11,17H,1-3,6,8-9,12-15,25H2/t17-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 2022166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).