N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide

C32H35N7O3 — CID 175120715

IUPACN-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide
SMILESCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCCC(=O)Nc4ccccc4N)c3)nc2c1
InChIInChI=1S/C32H35N7O3/c1-4-39(24-15-25(41-2)18-26(16-24)42-3)23-12-13-29-30(17-23)36-31(20-34-29)22-19-35-38(21-22)14-8-7-11-32(40)37-28-10-6-5-9-27(28)33/h5-6,9-10,12-13,15-21H,4,7-8,11,14,33H2,1-3H3,(H,37,40)
InChIKeyCFGATPGTEUWWMX-UHFFFAOYSA-N
MW565.68 g/mol
LogP6.06
Rot. Bonds12

About N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide

N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide (PubChem CID 175120715) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide
PubChem CID175120715
Molecular FormulaC32H35N7O3
Molecular Weight565.68 g/mol
Exact Mass565.28
IUPAC NameN-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide
SMILESCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCCC(=O)Nc4ccccc4N)c3)nc2c1
InChIInChI=1S/C32H35N7O3/c1-4-39(24-15-25(41-2)18-26(16-24)42-3)23-12-13-29-30(17-23)36-31(20-34-29)22-19-35-38(21-22)14-8-7-11-32(40)37-28-10-6-5-9-27(28)33/h5-6,9-10,12-13,15-21H,4,7-8,11,14,33H2,1-3H3,(H,37,40)
InChIKeyCFGATPGTEUWWMX-UHFFFAOYSA-N
XLogP6.06
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide?
The IUPAC name of N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide (CID 175120715) is N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide.
What is the SMILES notation for N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide?
The canonical SMILES for N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide is CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCCC(=O)Nc4ccccc4N)c3)nc2c1.
What is the InChIKey of N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide?
The InChIKey is CFGATPGTEUWWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-4-39(24-15-25(41-2)18-26(16-24)42-3)23-12-13-29-30(17-23)36-31(20-34-29)22-19-35-38(21-22)14-8-7-11-32(40)37-28-10-6-5-9-27(28)33/h5-6,9-10,12-13,15-21H,4,7-8,11,14,33H2,1-3H3,(H,37,40).
What are the key properties of N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide?
N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide has a molecular weight of 565.68 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-5-[4-[7-(N-ethyl-3,5-dimethoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]pentanamide is sourced from PubChem (CID 175120715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).