N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride

C27H37ClN6O2 — CID 158783297

About N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride

N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride (PubChem CID 158783297) has the molecular formula C27H37ClN6O2 and a molecular weight of 513.09 g/mol. Its IUPAC name is N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride.

Molecular Properties

• Compound Name: N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride
• PubChem CID: 158783297
• Molecular Formula: C27H37ClN6O2
• Molecular Weight: 513.09 g/mol
• Exact Mass: 512.27
• IUPAC Name: N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride
• SMILES: C.COc1cc(OC)cc([C@H](NCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
• InChI: InChI=1S/C26H32N6O2.CH4.ClH/c1-17(2)27-8-9-28-26(19-10-21(33-4)13-22(11-19)34-5)18-6-7-23-24(12-18)31-25(15-29-23)20-14-30-32(3)16-20;;/h6-7,10-17,26-28H,8-9H2,1-5H3;1H4;1H/t26-;;/m1../s1
• InChIKey: MPYWFRJAFGGHKQ-FBHGDYMESA-N
• XLogP: 4.78
• TPSA: 86.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.09
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride?

The IUPAC name of N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride (CID 158783297) is N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride.

What is the SMILES notation for N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride?

The canonical SMILES for N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride is C.COc1cc(OC)cc([C@H](NCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.

What is the InChIKey of N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride?

The InChIKey is MPYWFRJAFGGHKQ-FBHGDYMESA-N. The full InChI is InChI=1S/C26H32N6O2.CH4.ClH/c1-17(2)27-8-9-28-26(19-10-21(33-4)13-22(11-19)34-5)18-6-7-23-24(12-18)31-25(15-29-23)20-14-30-32(3)16-20;;/h6-7,10-17,26-28H,8-9H2,1-5H3;1H4;1H/t26-;;/m1../s1.

What are the key properties of N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride?

N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride has a molecular weight of 513.09 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride is sourced from PubChem (CID 158783297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).