pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C24H26N4O2 — CID 2340634

IUPACpentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCOC(=O)c1c(N)n([C@@H](C)c2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H26N4O2/c1-3-4-10-15-30-24(29)20-21-23(27-19-14-9-8-13-18(19)26-21)28(22(20)25)16(2)17-11-6-5-7-12-17/h5-9,11-14,16H,3-4,10,15,25H2,1-2H3/t16-/m0/s1
InChIKeyURRCLLJAQRSENB-INIZCTEOSA-N
MW402.50 g/mol
LogP5.12
Rot. Bonds7

About pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 2340634) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Namepentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID2340634
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Namepentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCOC(=O)c1c(N)n([C@@H](C)c2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H26N4O2/c1-3-4-10-15-30-24(29)20-21-23(27-19-14-9-8-13-18(19)26-21)28(22(20)25)16(2)17-11-6-5-7-12-17/h5-9,11-14,16H,3-4,10,15,25H2,1-2H3/t16-/m0/s1
InChIKeyURRCLLJAQRSENB-INIZCTEOSA-N
XLogP5.12
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Related Compounds

octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3436221
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
hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3721919
heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4294624
octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3714120
hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2041444
heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3437518
ethyl 2-amino-1-[(2R)-1-hydroxypropan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2429301
nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3717245
nonyl 2-amino-1-(3-chloro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3737777
butyl 2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2295570

Frequently Asked Questions

What is the IUPAC name of pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 2340634) is pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCOC(=O)c1c(N)n([C@@H](C)c2ccccc2)c2nc3ccccc3nc12.
What is the InChIKey of pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is URRCLLJAQRSENB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-3-4-10-15-30-24(29)20-21-23(27-19-14-9-8-13-18(19)26-21)28(22(20)25)16(2)17-11-6-5-7-12-17/h5-9,11-14,16H,3-4,10,15,25H2,1-2H3/t16-/m0/s1.
What are the key properties of pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 2340634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).