2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H31N5O2 — CID 3560794

IUPAC2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCCCCNC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C26H31N5O2/c1-3-5-6-7-10-17-28-26(32)22-23-25(30-21-12-9-8-11-20(21)29-23)31(24(22)27)18-13-15-19(16-14-18)33-4-2/h8-9,11-16H,3-7,10,17,27H2,1-2H3,(H,28,32)
InChIKeyDTDLDPIBJMXCEJ-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.25
Rot. Bonds10

About 2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3560794) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID3560794
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCCCCNC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C26H31N5O2/c1-3-5-6-7-10-17-28-26(32)22-23-25(30-21-12-9-8-11-20(21)29-23)31(24(22)27)18-13-15-19(16-14-18)33-4-2/h8-9,11-16H,3-7,10,17,27H2,1-2H3,(H,28,32)
InChIKeyDTDLDPIBJMXCEJ-UHFFFAOYSA-N
XLogP5.25
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate
CID 3796765
2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2038481
ethyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987444
propyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021301
2-amino-1-(4-octoxyphenyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4681429
2-amino-N-butyl-1-[(4-ethoxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3450629
2-amino-1-(4-butan-2-ylphenyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 16957072
2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2004818
2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2022990
2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3436686
octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3436221
2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3723011

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3560794) is 2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCCCCCNC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is DTDLDPIBJMXCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-5-6-7-10-17-28-26(32)22-23-25(30-21-12-9-8-11-20(21)29-23)31(24(22)27)18-13-15-19(16-14-18)33-4-2/h8-9,11-16H,3-7,10,17,27H2,1-2H3,(H,28,32).
What are the key properties of 2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3560794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).