methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate

C22H19N5O3 — CID 168731101

IUPACmethyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc3c(nc2c1)c(C#N)c(N)n3-c1c(C)ccc(OC)c1C
InChIInChI=1S/C22H19N5O3/c1-11-5-8-17(29-3)12(2)19(11)27-20(24)14(10-23)18-21(27)26-15-7-6-13(22(28)30-4)9-16(15)25-18/h5-9H,24H2,1-4H3
InChIKeyMCFNOTSWRSPPLI-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.44
Rot. Bonds3

About methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate

methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate (PubChem CID 168731101) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate
PubChem CID168731101
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Namemethyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc3c(nc2c1)c(C#N)c(N)n3-c1c(C)ccc(OC)c1C
InChIInChI=1S/C22H19N5O3/c1-11-5-8-17(29-3)12(2)19(11)27-20(24)14(10-23)18-21(27)26-15-7-6-13(22(28)30-4)9-16(15)25-18/h5-9H,24H2,1-4H3
InChIKeyMCFNOTSWRSPPLI-UHFFFAOYSA-N
XLogP3.44
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate with MolForge

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Related Compounds

2-amino-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile
CID 168731126
ethyl 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2,3-dimethylpyrrolo[2,3-b]pyrazine-7-carboxylate
CID 175942107
[5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid
CID 166773279
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638125
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 172625986
6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638237
11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile
CID 172622430
2-amino-5-cyclopropyl-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxopyrrolo[2,3-c]pyridine-3-carbonitrile
CID 177163635
2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile
CID 178111136
methyl 2-amino-1-(2,4,6-trimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 23792485
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile
CID 178110788
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile
CID 172622058

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate (CID 168731101) is methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc3c(nc2c1)c(C#N)c(N)n3-c1c(C)ccc(OC)c1C.
What is the InChIKey of methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate?
The InChIKey is MCFNOTSWRSPPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-11-5-8-17(29-3)12(2)19(11)27-20(24)14(10-23)18-21(27)26-15-7-6-13(22(28)30-4)9-16(15)25-18/h5-9H,24H2,1-4H3.
What are the key properties of methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate?
methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate is sourced from PubChem (CID 168731101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).