5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

C23H26Cl2N2O3 — CID 11328372

About 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (PubChem CID 11328372) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
• PubChem CID: 11328372
• Molecular Formula: C23H26Cl2N2O3
• Molecular Weight: 449.38 g/mol
• Exact Mass: 448.13
• IUPAC Name: 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
• SMILES: COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCC1C
• InChI: InChI=1S/C23H26Cl2N2O3/c1-15-5-3-4-8-26(15)9-10-30-21-13-18(6-7-20(21)29-2)27-14-16-11-17(24)12-19(25)22(16)23(27)28/h6-7,11-13,15H,3-5,8-10,14H2,1-2H3
• InChIKey: SEHYKDKJFNZRFG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.38
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?

The IUPAC name of 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (CID 11328372) is 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?

The canonical SMILES for 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCC1C.

What is the InChIKey of 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?

The InChIKey is SEHYKDKJFNZRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-15-5-3-4-8-26(15)9-10-30-21-13-18(6-7-20(21)29-2)27-14-16-11-17(24)12-19(25)22(16)23(27)28/h6-7,11-13,15H,3-5,8-10,14H2,1-2H3.

What are the key properties of 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?

5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one has a molecular weight of 449.38 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 11328372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).