2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine

C23H25Cl2N7O2 — CID 135160893

About 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine

2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine (PubChem CID 135160893) has the molecular formula C23H25Cl2N7O2 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine.

Molecular Properties

• Compound Name: 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine
• PubChem CID: 135160893
• Molecular Formula: C23H25Cl2N7O2
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine
• SMILES: CNCCN1/C(=N/c2c(Cl)c(OC)cc(OC)c2Cl)C=CCc2ncc(-c3cnn(C)c3)nc21
• InChI: InChI=1S/C23H25Cl2N7O2/c1-26-8-9-32-19(30-22-20(24)17(33-3)10-18(34-4)21(22)25)7-5-6-15-23(32)29-16(12-27-15)14-11-28-31(2)13-14/h5,7,10-13,26H,6,8-9H2,1-4H3/b30-19+
• InChIKey: LCANZJLWDOBXTD-NDZAJKAJSA-N
• XLogP: 4.07
• TPSA: 89.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine?

The IUPAC name of 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine (CID 135160893) is 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine.

What is the SMILES notation for 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine?

The canonical SMILES for 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine is CNCCN1/C(=N/c2c(Cl)c(OC)cc(OC)c2Cl)C=CCc2ncc(-c3cnn(C)c3)nc21.

What is the InChIKey of 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine?

The InChIKey is LCANZJLWDOBXTD-NDZAJKAJSA-N. The full InChI is InChI=1S/C23H25Cl2N7O2/c1-26-8-9-32-19(30-22-20(24)17(33-3)10-18(34-4)21(22)25)7-5-6-15-23(32)29-16(12-27-15)14-11-28-31(2)13-14/h5,7,10-13,26H,6,8-9H2,1-4H3/b30-19+.

What are the key properties of 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine?

2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine has a molecular weight of 502.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)-9H-pyrazino[2,3-b]azepin-5-yl]-N-methylethanamine is sourced from PubChem (CID 135160893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).