N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine

C26H28N6O2 — CID 122644046

IUPACN-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
SMILESC#CCCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIInChI=1S/C26H28N6O2/c1-5-6-9-27-10-11-32(21-12-22(33-3)15-23(13-21)34-4)20-7-8-24-25(14-20)30-26(17-28-24)19-16-29-31(2)18-19/h1,7-8,12-18,27H,6,9-11H2,2-4H3
InChIKeyIONWRBGDGLWCGO-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.80
Rot. Bonds10

About N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine

N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine (PubChem CID 122644046) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
PubChem CID122644046
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC NameN-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
SMILESC#CCCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIInChI=1S/C26H28N6O2/c1-5-6-9-27-10-11-32(21-12-22(33-3)15-23(13-21)34-4)20-7-8-24-25(14-20)30-26(17-28-24)19-16-29-31(2)18-19/h1,7-8,12-18,27H,6,9-11H2,2-4H3
InChIKeyIONWRBGDGLWCGO-UHFFFAOYSA-N
XLogP3.80
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine?
The IUPAC name of N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine (CID 122644046) is N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine.
What is the SMILES notation for N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine?
The canonical SMILES for N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine is C#CCCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.
What is the InChIKey of N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine?
The InChIKey is IONWRBGDGLWCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-5-6-9-27-10-11-32(21-12-22(33-3)15-23(13-21)34-4)20-7-8-24-25(14-20)30-26(17-28-24)19-16-29-31(2)18-19/h1,7-8,12-18,27H,6,9-11H2,2-4H3.
What are the key properties of N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine?
N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine has a molecular weight of 456.55 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine is sourced from PubChem (CID 122644046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).