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

C28H33ClN6O2 — CID 134140318

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

N-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride (PubChem CID 134140318) has the molecular formula C28H33ClN6O2 and a molecular weight of 521.07 g/mol. Its IUPAC name is N-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride
• PubChem CID: 134140318
• Molecular Formula: C28H33ClN6O2
• Molecular Weight: 521.07 g/mol
• Exact Mass: 520.24
• IUPAC Name: N-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride
• SMILES: COc1cc(OC)cc(N(CCCN2CC=CCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
• InChI: InChI=1S/C28H32N6O2.ClH/c1-32-20-21(18-30-32)28-19-29-26-9-8-22(16-27(26)31-28)34(13-7-12-33-10-5-4-6-11-33)23-14-24(35-2)17-25(15-23)36-3;/h4-5,8-9,14-20H,6-7,10-13H2,1-3H3;1H
• InChIKey: ZWYLWYKAEYANQR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.07
LogP ≤ 5	5.26
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-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride?

The IUPAC name of N-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride (CID 134140318) is N-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride.

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

The canonical SMILES for N-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride is COc1cc(OC)cc(N(CCCN2CC=CCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.

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

The InChIKey is ZWYLWYKAEYANQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2.ClH/c1-32-20-21(18-30-32)28-19-29-26-9-8-22(16-27(26)31-28)34(13-7-12-33-10-5-4-6-11-33)23-14-24(35-2)17-25(15-23)36-3;/h4-5,8-9,14-20H,6-7,10-13H2,1-3H3;1H.

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

N-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride has a molecular weight of 521.07 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride is sourced from PubChem (CID 134140318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).