7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one

C24H29ClN2O3 — CID 11430311

About 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one

7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one (PubChem CID 11430311) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one
• PubChem CID: 11430311
• Molecular Formula: C24H29ClN2O3
• Molecular Weight: 428.96 g/mol
• Exact Mass: 428.19
• IUPAC Name: 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one
• SMILES: COc1ccc(N2C(=O)c3c(Cl)cccc3C2C)cc1OCCN1CCC(C)CC1
• InChI: InChI=1S/C24H29ClN2O3/c1-16-9-11-26(12-10-16)13-14-30-22-15-18(7-8-21(22)29-3)27-17(2)19-5-4-6-20(25)23(19)24(27)28/h4-8,15-17H,9-14H2,1-3H3
• InChIKey: MPRNTKMGUHUBMV-UHFFFAOYSA-N
• XLogP: 5.18
• 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	428.96
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one (CID 11430311) is 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one.

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

The canonical SMILES for 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one is COc1ccc(N2C(=O)c3c(Cl)cccc3C2C)cc1OCCN1CCC(C)CC1.

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

The InChIKey is MPRNTKMGUHUBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-16-9-11-26(12-10-16)13-14-30-22-15-18(7-8-21(22)29-3)27-17(2)19-5-4-6-20(25)23(19)24(27)28/h4-8,15-17H,9-14H2,1-3H3.

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

7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one has a molecular weight of 428.96 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 11430311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).