6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol

C23H26Cl2N2O3 — CID 91409732

About 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol

6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol (PubChem CID 91409732) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol.

Molecular Properties

• Compound Name: 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol
• PubChem CID: 91409732
• Molecular Formula: C23H26Cl2N2O3
• Molecular Weight: 449.38 g/mol
• Exact Mass: 448.13
• IUPAC Name: 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol
• SMILES: COc1ccc(-n2cc3ccc(Cl)c(Cl)c3c2O)cc1OCCN1CCC(C)CC1
• InChI: InChI=1S/C23H26Cl2N2O3/c1-15-7-9-26(10-8-15)11-12-30-20-13-17(4-6-19(20)29-2)27-14-16-3-5-18(24)22(25)21(16)23(27)28/h3-6,13-15,28H,7-12H2,1-2H3
• InChIKey: RZKQWVFXWQHANO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 46.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.38
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol?

The IUPAC name of 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol (CID 91409732) is 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol.

What is the SMILES notation for 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol?

The canonical SMILES for 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol is COc1ccc(-n2cc3ccc(Cl)c(Cl)c3c2O)cc1OCCN1CCC(C)CC1.

What is the InChIKey of 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol?

The InChIKey is RZKQWVFXWQHANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-15-7-9-26(10-8-15)11-12-30-20-13-17(4-6-19(20)29-2)27-14-16-3-5-18(24)22(25)21(16)23(27)28/h3-6,13-15,28H,7-12H2,1-2H3.

What are the key properties of 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol?

6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol has a molecular weight of 449.38 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol is sourced from PubChem (CID 91409732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).