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

C23H22N4O4 — CID 2020304

IUPAC[(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCOc1ccc(-n2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C23H22N4O4/c1-29-15-10-8-14(9-11-15)27-21(24)19(23(28)31-13-16-5-4-12-30-16)20-22(27)26-18-7-3-2-6-17(18)25-20/h2-3,6-11,16H,4-5,12-13,24H2,1H3/t16-/m0/s1
InChIKeySIUSUNTWIKAEBB-INIZCTEOSA-N
MW418.45 g/mol
LogP3.50
Rot. Bonds5

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

[(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 2020304) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID2020304
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCOc1ccc(-n2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C23H22N4O4/c1-29-15-10-8-14(9-11-15)27-21(24)19(23(28)31-13-16-5-4-12-30-16)20-22(27)26-18-7-3-2-6-17(18)25-20/h2-3,6-11,16H,4-5,12-13,24H2,1H3/t16-/m0/s1
InChIKeySIUSUNTWIKAEBB-INIZCTEOSA-N
XLogP3.50
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

oxolan-2-ylmethyl 2-amino-1-(4-phenoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3306058
[(2R)-oxolan-2-yl]methyl 2-amino-1-(4-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
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[(2R)-oxolan-2-yl]methyl 2-amino-1-(4-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852214
[(2R)-oxolan-2-yl]methyl 2-amino-1-(3-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2013523
[(2R)-oxolan-2-yl]methyl 2-amino-1-(2,5-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
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[(2S)-oxolan-2-yl]methyl 2-amino-1-[(2R)-butan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
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[(2S)-oxolan-2-yl]methyl 2-amino-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2032466
oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3727119
2-amino-1-(4-octoxyphenyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4681429
[(2S)-oxolan-2-yl]methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2022166
oxolan-2-ylmethyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate
CID 22695910
3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 662022

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 2020304) is [(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is COc1ccc(-n2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is SIUSUNTWIKAEBB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-29-15-10-8-14(9-11-15)27-21(24)19(23(28)31-13-16-5-4-12-30-16)20-22(27)26-18-7-3-2-6-17(18)25-20/h2-3,6-11,16H,4-5,12-13,24H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 2020304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).