2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C22H22N4O4 — CID 660363

IUPAC2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCOCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C22H22N4O4/c1-28-11-12-30-22(27)18-19-21(25-17-6-4-3-5-16(17)24-19)26(20(18)23)13-14-7-9-15(29-2)10-8-14/h3-10H,11-13,23H2,1-2H3
InChIKeyVPBWREXTZADAPG-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.03
Rot. Bonds7

About 2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 660363) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID660363
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCOCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C22H22N4O4/c1-28-11-12-30-22(27)18-19-21(25-17-6-4-3-5-16(17)24-19)26(20(18)23)13-14-7-9-15(29-2)10-8-14/h3-10H,11-13,23H2,1-2H3
InChIKeyVPBWREXTZADAPG-UHFFFAOYSA-N
XLogP3.03
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CID 938979
ethyl 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 987485
2-amino-1-(3,4-dimethoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile
CID 658197
ethyl 2-amino-1-benzyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 705218
ethyl 2-amino-1-(4-ethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 987449
2-Amino-1-[2-(4-morpholinyl)ethyl]-3-pyrrolo[3,2-b]quinoxalinecarboxylic acid ethyl ester
CID 1900690
butyl 2-amino-1-(2,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 1980919
17-(Furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-14-methyl-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 659878
2-Amino-1-(5-methoxy-2-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 118386917
methyl 2-amino-1-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 705178
Sklb-11A
CID 987502
2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 659072

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 660363) is 2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is COCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is VPBWREXTZADAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-28-11-12-30-22(27)18-19-21(25-17-6-4-3-5-16(17)24-19)26(20(18)23)13-14-7-9-15(29-2)10-8-14/h3-10H,11-13,23H2,1-2H3.
What are the key properties of 2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 660363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).