6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride

C25H29ClN2O4 — CID 171059228

About 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride

6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride (PubChem CID 171059228) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride.

Molecular Properties

• Compound Name: 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride
• PubChem CID: 171059228
• Molecular Formula: C25H29ClN2O4
• Molecular Weight: 456.97 g/mol
• Exact Mass: 456.18
• IUPAC Name: 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride
• SMILES: CCC(C)CN(C)c1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1.Cl
• InChI: InChI=1S/C25H28N2O4.ClH/c1-6-15(2)13-27(3)22-8-7-16(12-26-22)23-19-11-21(30-5)20(29-4)10-17(19)9-18-14-31-25(28)24(18)23;/h7-12,15H,6,13-14H2,1-5H3;1H
• InChIKey: BCEYYIJMYQEGPX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride?

The IUPAC name of 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride (CID 171059228) is 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride.

What is the SMILES notation for 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride?

The canonical SMILES for 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride is CCC(C)CN(C)c1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1.Cl.

What is the InChIKey of 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride?

The InChIKey is BCEYYIJMYQEGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4.ClH/c1-6-15(2)13-27(3)22-8-7-16(12-26-22)23-19-11-21(30-5)20(29-4)10-17(19)9-18-14-31-25(28)24(18)23;/h7-12,15H,6,13-14H2,1-5H3;1H.

What are the key properties of 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride?

6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride has a molecular weight of 456.97 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride is sourced from PubChem (CID 171059228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).