2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride

C24H29ClN6O3 — CID 134140921

IUPAC2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride
SMILESCOc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.Cl
InChIInChI=1S/C24H28N6O3.ClH/c1-32-20-10-19(11-21(13-20)33-2)30(8-9-31)18-4-5-22-23(12-18)28-24(15-26-22)17-14-27-29(16-17)7-3-6-25;/h4-5,10-16,31H,3,6-9,25H2,1-2H3;1H
InChIKeyUSEJTVZDKKLZFE-UHFFFAOYSA-N
MW484.99 g/mol
LogP3.41
Rot. Bonds10

About 2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride

2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride (PubChem CID 134140921) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride
PubChem CID134140921
Molecular FormulaC24H29ClN6O3
Molecular Weight484.99 g/mol
Exact Mass484.20
IUPAC Name2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride
SMILESCOc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.Cl
InChIInChI=1S/C24H28N6O3.ClH/c1-32-20-10-19(11-21(13-20)33-2)30(8-9-31)18-4-5-22-23(12-18)28-24(15-26-22)17-14-27-29(16-17)7-3-6-25;/h4-5,10-16,31H,3,6-9,25H2,1-2H3;1H
InChIKeyUSEJTVZDKKLZFE-UHFFFAOYSA-N
XLogP3.41
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride?
The IUPAC name of 2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride (CID 134140921) is 2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride.
What is the SMILES notation for 2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride?
The canonical SMILES for 2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride is COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.Cl.
What is the InChIKey of 2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride?
The InChIKey is USEJTVZDKKLZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3.ClH/c1-32-20-10-19(11-21(13-20)33-2)30(8-9-31)18-4-5-22-23(12-18)28-24(15-26-22)17-14-27-29(16-17)7-3-6-25;/h4-5,10-16,31H,3,6-9,25H2,1-2H3;1H.
What are the key properties of 2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride?
2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride has a molecular weight of 484.99 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol;hydrochloride is sourced from PubChem (CID 134140921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).