methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate

C23H22N6O4 — CID 6184070

IUPACmethyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
SMILESCOCCNC(=O)c1c(N)n(/N=C\c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C23H22N6O4/c1-32-12-11-25-22(30)18-19-21(28-17-6-4-3-5-16(17)27-19)29(20(18)24)26-13-14-7-9-15(10-8-14)23(31)33-2/h3-10,13H,11-12,24H2,1-2H3,(H,25,30)/b26-13-
InChIKeyBRSYXKUBPQALGT-ZMFRSBBQSA-N
MW446.47 g/mol
LogP2.21
Rot. Bonds7

About methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate

methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate (PubChem CID 6184070) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
PubChem CID6184070
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Namemethyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
SMILESCOCCNC(=O)c1c(N)n(/N=C\c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C23H22N6O4/c1-32-12-11-25-22(30)18-19-21(28-17-6-4-3-5-16(17)27-19)29(20(18)24)26-13-14-7-9-15(10-8-14)23(31)33-2/h3-10,13H,11-12,24H2,1-2H3,(H,25,30)/b26-13-
InChIKeyBRSYXKUBPQALGT-ZMFRSBBQSA-N
XLogP2.21
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-[2-amino-3-(benzylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6880684
2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880719
2-amino-N-(2-methoxyethyl)-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880677
2-amino-N-(2-methoxyethyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881209
2-amino-1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881018
2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880717
2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4317659
2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3806719
2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880625
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649128
2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6887656
2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880693

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate (CID 6184070) is methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate is COCCNC(=O)c1c(N)n(/N=C\c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12.
What is the InChIKey of methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
The InChIKey is BRSYXKUBPQALGT-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-32-12-11-25-22(30)18-19-21(28-17-6-4-3-5-16(17)27-19)29(20(18)24)26-13-14-7-9-15(10-8-14)23(31)33-2/h3-10,13H,11-12,24H2,1-2H3,(H,25,30)/b26-13-.
What are the key properties of methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate?
methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate has a molecular weight of 446.47 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate is sourced from PubChem (CID 6184070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).