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

C27H33ClN6O3 — CID 134151087

IUPACN'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H32N6O3.ClH/c1-34-23-11-22(12-24(14-23)35-2)33(8-7-28)21-3-4-25-26(13-21)31-27(16-29-25)20-15-30-32(18-20)17-19-5-9-36-10-6-19;/h3-4,11-16,18-19H,5-10,17,28H2,1-2H3;1H
InChIKeyYZPMZRINXXEBGH-UHFFFAOYSA-N
MW525.05 g/mol
LogP4.46
Rot. Bonds9

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

N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride (PubChem CID 134151087) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-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'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride
PubChem CID134151087
Molecular FormulaC27H33ClN6O3
Molecular Weight525.05 g/mol
Exact Mass524.23
IUPAC NameN'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H32N6O3.ClH/c1-34-23-11-22(12-24(14-23)35-2)33(8-7-28)21-3-4-25-26(13-21)31-27(16-29-25)20-15-30-32(18-20)17-19-5-9-36-10-6-19;/h3-4,11-16,18-19H,5-10,17,28H2,1-2H3;1H
InChIKeyYZPMZRINXXEBGH-UHFFFAOYSA-N
XLogP4.46
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 54.46
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'-[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'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride (CID 134151087) is N'-(3,5-dimethoxyphenyl)-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'-[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'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride is COc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl.
What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride?
The InChIKey is YZPMZRINXXEBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3.ClH/c1-34-23-11-22(12-24(14-23)35-2)33(8-7-28)21-3-4-25-26(13-21)31-27(16-29-25)20-15-30-32(18-20)17-19-5-9-36-10-6-19;/h3-4,11-16,18-19H,5-10,17,28H2,1-2H3;1H.
What are the key properties of N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride?
N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride has a molecular weight of 525.05 g/mol, XLogP of 4.46, 9 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'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 134151087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).