hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C27H30N4O4 — CID 2041444

IUPAChexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C27H30N4O4/c1-3-5-6-9-17-35-27(33)22-23-25(30-21-11-8-7-10-20(21)29-23)31(24(22)28)19-14-12-18(13-15-19)26(32)34-16-4-2/h7-8,10-15H,3-6,9,16-17,28H2,1-2H3
InChIKeyDJHKZYFWCITNDF-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.46
Rot. Bonds10

About hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 2041444) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Namehexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID2041444
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Namehexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C27H30N4O4/c1-3-5-6-9-17-35-27(33)22-23-25(30-21-11-8-7-10-20(21)29-23)31(24(22)28)19-14-12-18(13-15-19)26(32)34-16-4-2/h7-8,10-15H,3-6,9,16-17,28H2,1-2H3
InChIKeyDJHKZYFWCITNDF-UHFFFAOYSA-N
XLogP5.46
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3436221
octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3714120
propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate
CID 3796765
[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 41084912
propyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2005816
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
propyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021301
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
pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2384054

Frequently Asked Questions

What is the IUPAC name of hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 2041444) is hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc12.
What is the InChIKey of hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is DJHKZYFWCITNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-3-5-6-9-17-35-27(33)22-23-25(30-21-11-8-7-10-20(21)29-23)31(24(22)28)19-14-12-18(13-15-19)26(32)34-16-4-2/h7-8,10-15H,3-6,9,16-17,28H2,1-2H3.
What are the key properties of hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 2041444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).