[(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C21H28N4O3 — CID 2008652

IUPAC[(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@H](C)OC(=O)c1c(N)n(CCCOC(C)C)c2nc3ccccc3nc12
InChIInChI=1S/C21H28N4O3/c1-5-14(4)28-21(26)17-18-20(24-16-10-7-6-9-15(16)23-18)25(19(17)22)11-8-12-27-13(2)3/h6-7,9-10,13-14H,5,8,11-12,22H2,1-4H3/t14-/m0/s1
InChIKeyNPGUBLUPVIFTEZ-AWEZNQCLSA-N
MW384.48 g/mol
LogP3.94
Rot. Bonds8

About [(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

[(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 2008652) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID2008652
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name[(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@H](C)OC(=O)c1c(N)n(CCCOC(C)C)c2nc3ccccc3nc12
InChIInChI=1S/C21H28N4O3/c1-5-14(4)28-21(26)17-18-20(24-16-10-7-6-9-15(16)23-18)25(19(17)22)11-8-12-27-13(2)3/h6-7,9-10,13-14H,5,8,11-12,22H2,1-4H3/t14-/m0/s1
InChIKeyNPGUBLUPVIFTEZ-AWEZNQCLSA-N
XLogP3.94
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 943166
1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 661540
2-amino-N,1-bis(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2037496
[(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 944403
[(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7523573
[(2R)-butan-2-yl] 2-amino-1-[(2S)-butan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 944323
butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 5179818
pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2384054
octyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798847
butyl 2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2295570
1-methoxypropan-2-yl 2-amino-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4029243
[(2R)-1-methoxypropan-2-yl] 2-amino-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7707255

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 2008652) is [(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CC[C@H](C)OC(=O)c1c(N)n(CCCOC(C)C)c2nc3ccccc3nc12.
What is the InChIKey of [(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is NPGUBLUPVIFTEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-5-14(4)28-21(26)17-18-20(24-16-10-7-6-9-15(16)23-18)25(19(17)22)11-8-12-27-13(2)3/h6-7,9-10,13-14H,5,8,11-12,22H2,1-4H3/t14-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.94, 8 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-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 2008652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).