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

C21H28N4O2 — CID 3721919

IUPAChexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCOC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12
InChIInChI=1S/C21H28N4O2/c1-3-5-7-10-14-27-21(26)17-18-20(25(19(17)22)13-6-4-2)24-16-12-9-8-11-15(16)23-18/h8-9,11-12H,3-7,10,13-14,22H2,1-2H3
InChIKeyXUDMCLSYYTYCJW-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.70
Rot. Bonds9

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

hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3721919) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Namehexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3721919
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Namehexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCOC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12
InChIInChI=1S/C21H28N4O2/c1-3-5-7-10-14-27-21(26)17-18-20(25(19(17)22)13-6-4-2)24-16-12-9-8-11-15(16)23-18/h8-9,11-12H,3-7,10,13-14,22H2,1-2H3
InChIKeyXUDMCLSYYTYCJW-UHFFFAOYSA-N
XLogP4.70
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.70
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

heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4294624
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
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
octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3714120
ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 660107
hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2041444
oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3727119

Frequently Asked Questions

What is the IUPAC name of hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3721919) is hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCCOC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12.
What is the InChIKey of hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is XUDMCLSYYTYCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-5-7-10-14-27-21(26)17-18-20(25(19(17)22)13-6-4-2)24-16-12-9-8-11-15(16)23-18/h8-9,11-12H,3-7,10,13-14,22H2,1-2H3.
What are the key properties of hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3721919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).