pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate

C20H26N4O2 — CID 2384054

IUPACpentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCOC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12
InChIInChI=1S/C20H26N4O2/c1-3-5-9-13-26-20(25)16-17-19(24(18(16)21)12-6-4-2)23-15-11-8-7-10-14(15)22-17/h7-8,10-11H,3-6,9,12-13,21H2,1-2H3
InChIKeyCRASVZOAJLLZOZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.31
Rot. Bonds8

About pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate

pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 2384054) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Namepentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID2384054
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Namepentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCOC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12
InChIInChI=1S/C20H26N4O2/c1-3-5-9-13-26-20(25)16-17-19(24(18(16)21)12-6-4-2)23-15-11-8-7-10-14(15)22-17/h7-8,10-11H,3-6,9,12-13,21H2,1-2H3
InChIKeyCRASVZOAJLLZOZ-UHFFFAOYSA-N
XLogP4.31
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798847
butyl 2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2295570
heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3437518
nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3841888
octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3436221
3-(2-amino-3-ethoxycarbonylpyrrolo[3,2-b]quinoxalin-1-yl)propylazanium
CID 7062690
ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 660107
oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3727119
pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2340634
octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3714120

Frequently Asked Questions

What is the IUPAC name of pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 2384054) is pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCOC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12.
What is the InChIKey of pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is CRASVZOAJLLZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-5-9-13-26-20(25)16-17-19(24(18(16)21)12-6-4-2)23-15-11-8-7-10-14(15)22-17/h7-8,10-11H,3-6,9,12-13,21H2,1-2H3.
What are the key properties of pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 2384054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).