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

C22H30N4O2 — CID 4294624

IUPACheptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCCOC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12
InChIInChI=1S/C22H30N4O2/c1-3-5-7-8-11-15-28-22(27)18-19-21(26(20(18)23)14-6-4-2)25-17-13-10-9-12-16(17)24-19/h9-10,12-13H,3-8,11,14-15,23H2,1-2H3
InChIKeyVMZYKFJUVRUEGW-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.09
Rot. Bonds10

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

heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 4294624) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameheptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID4294624
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Nameheptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCCOC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12
InChIInChI=1S/C22H30N4O2/c1-3-5-7-8-11-15-28-22(27)18-19-21(26(20(18)23)14-6-4-2)25-17-13-10-9-12-16(17)24-19/h9-10,12-13H,3-8,11,14-15,23H2,1-2H3
InChIKeyVMZYKFJUVRUEGW-UHFFFAOYSA-N
XLogP5.09
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.09
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
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 heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 4294624) is heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCCCOC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12.
What is the InChIKey of heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is VMZYKFJUVRUEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-5-7-8-11-15-28-22(27)18-19-21(26(20(18)23)14-6-4-2)25-17-13-10-9-12-16(17)24-19/h9-10,12-13H,3-8,11,14-15,23H2,1-2H3.
What are the key properties of heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 4294624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).