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

C20H22N4O2 — CID 987495

IUPACmethyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCOC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12
InChIInChI=1S/C20H22N4O2/c1-26-20(25)16-17-19(23-15-10-6-5-9-14(15)22-17)24(18(16)21)12-11-13-7-3-2-4-8-13/h5-7,9-10H,2-4,8,11-12,21H2,1H3
InChIKeyGDEJPETXJQVURM-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.84
Rot. Bonds4

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

methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 987495) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID987495
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Namemethyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCOC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12
InChIInChI=1S/C20H22N4O2/c1-26-20(25)16-17-19(23-15-10-6-5-9-14(15)22-17)24(18(16)21)12-11-13-7-3-2-4-8-13/h5-7,9-10H,2-4,8,11-12,21H2,1H3
InChIKeyGDEJPETXJQVURM-UHFFFAOYSA-N
XLogP3.84
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2022166
methyl 2-amino-1-(2-aminoethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 937953
methyl 5-amino-1-[2-(cyclohexen-1-yl)ethyl]-2-ethylimidazole-4-carboxylate
CID 107853736
methyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 705178
2-amino-N-cyclopentyl-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3770985
[(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7523573
3-(2-amino-3-ethoxycarbonylpyrrolo[3,2-b]quinoxalin-1-yl)propylazanium
CID 7062690
pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2384054
octyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798847
2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888994
butyl 2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2295570
17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3784999

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 987495) is methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is COC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12.
What is the InChIKey of methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is GDEJPETXJQVURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-26-20(25)16-17-19(23-15-10-6-5-9-14(15)22-17)24(18(16)21)12-11-13-7-3-2-4-8-13/h5-7,9-10H,2-4,8,11-12,21H2,1H3.
What are the key properties of methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 987495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).