[(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C24H26N4O3 — CID 7523573

IUPAC[(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@H](C)OC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H26N4O3/c1-4-15(2)31-24(29)20-21-23(27-19-8-6-5-7-18(19)26-21)28(22(20)25)14-13-16-9-11-17(30-3)12-10-16/h5-12,15H,4,13-14,25H2,1-3H3/t15-/m0/s1
InChIKeySHZDYUYVUKXQBO-HNNXBMFYSA-N
MW418.50 g/mol
LogP4.37
Rot. Bonds7

About [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

[(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 7523573) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID7523573
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@H](C)OC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H26N4O3/c1-4-15(2)31-24(29)20-21-23(27-19-8-6-5-7-18(19)26-21)28(22(20)25)14-13-16-9-11-17(30-3)12-10-16/h5-12,15H,4,13-14,25H2,1-3H3/t15-/m0/s1
InChIKeySHZDYUYVUKXQBO-HNNXBMFYSA-N
XLogP4.37
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Related Compounds

butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 5179818
[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 943166
1-methoxypropan-2-yl 2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3817929
1-methoxypropan-2-yl 2-amino-1-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3601216
[(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2008652
2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 41027235
[(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 944403
1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 661540
2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2043385
[(2R)-butan-2-yl] 2-amino-1-[(2S)-butan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 944323
2-amino-N-cyclopentyl-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3770985
2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3723011

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 7523573) is [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CC[C@H](C)OC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12.
What is the InChIKey of [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is SHZDYUYVUKXQBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-4-15(2)31-24(29)20-21-23(27-19-8-6-5-7-18(19)26-21)28(22(20)25)14-13-16-9-11-17(30-3)12-10-16/h5-12,15H,4,13-14,25H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 7523573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).