N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride

C27H31ClN6O2 — CID 134152555

About N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride

N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride (PubChem CID 134152555) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride
• PubChem CID: 134152555
• Molecular Formula: C27H31ClN6O2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride
• SMILES: COc1cc(OC)cc(N(CCN2CC=CCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
• InChI: InChI=1S/C27H30N6O2.ClH/c1-31-19-20(17-29-31)27-18-28-25-8-7-21(15-26(25)30-27)33(12-11-32-9-5-4-6-10-32)22-13-23(34-2)16-24(14-22)35-3;/h4-5,7-8,13-19H,6,9-12H2,1-3H3;1H
• InChIKey: LSKQQNXBSACZRH-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride?

The IUPAC name of N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride (CID 134152555) is N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride.

What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride?

The canonical SMILES for N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride is COc1cc(OC)cc(N(CCN2CC=CCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.

What is the InChIKey of N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride?

The InChIKey is LSKQQNXBSACZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2.ClH/c1-31-19-20(17-29-31)27-18-28-25-8-7-21(15-26(25)30-27)33(12-11-32-9-5-4-6-10-32)22-13-23(34-2)16-24(14-22)35-3;/h4-5,7-8,13-19H,6,9-12H2,1-3H3;1H.

What are the key properties of N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride?

N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride has a molecular weight of 507.04 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride is sourced from PubChem (CID 134152555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).