N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride

C28H35ClN6O3 — CID 134138981

IUPACN'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride
SMILESCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CC4CCOCC4)c3)nc2c1.Cl
InChIInChI=1S/C28H34N6O3.ClH/c1-29-8-9-34(23-12-24(35-2)15-25(13-23)36-3)22-4-5-26-27(14-22)32-28(17-30-26)21-16-31-33(19-21)18-20-6-10-37-11-7-20;/h4-5,12-17,19-20,29H,6-11,18H2,1-3H3;1H
InChIKeyZFKDHRXSKPFOCM-UHFFFAOYSA-N
MW539.08 g/mol
LogP4.72
Rot. Bonds10

About N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride

N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride (PubChem CID 134138981) has the molecular formula C28H35ClN6O3 and a molecular weight of 539.08 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride
PubChem CID134138981
Molecular FormulaC28H35ClN6O3
Molecular Weight539.08 g/mol
Exact Mass538.25
IUPAC NameN'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride
SMILESCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CC4CCOCC4)c3)nc2c1.Cl
InChIInChI=1S/C28H34N6O3.ClH/c1-29-8-9-34(23-12-24(35-2)15-25(13-23)36-3)22-4-5-26-27(14-22)32-28(17-30-26)21-16-31-33(19-21)18-20-6-10-37-11-7-20;/h4-5,12-17,19-20,29H,6-11,18H2,1-3H3;1H
InChIKeyZFKDHRXSKPFOCM-UHFFFAOYSA-N
XLogP4.72
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride (CID 134138981) is N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride is CNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CC4CCOCC4)c3)nc2c1.Cl.
What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride?
The InChIKey is ZFKDHRXSKPFOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3.ClH/c1-29-8-9-34(23-12-24(35-2)15-25(13-23)36-3)22-4-5-26-27(14-22)32-28(17-30-26)21-16-31-33(19-21)18-20-6-10-37-11-7-20;/h4-5,12-17,19-20,29H,6-11,18H2,1-3H3;1H.
What are the key properties of N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride?
N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride has a molecular weight of 539.08 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxyphenyl)-N-methyl-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 134138981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).