5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C28H30ClN3O4 — CID 160974753

About 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 160974753) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 160974753
• Molecular Formula: C28H30ClN3O4
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.19
• IUPAC Name: 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@H]4N4CC(Oc5ccccc5Cl)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H30ClN3O4/c1-17-9-12-24(27(33)30-17)32-14-18-13-19(10-11-21(18)28(32)34)35-26-8-4-6-23(26)31-15-20(16-31)36-25-7-3-2-5-22(25)29/h2-3,5,7,10-11,13,20,23-24,26H,1,4,6,8-9,12,14-16H2,(H,30,33)/t23-,24?,26-/m1/s1
• InChIKey: SYSDZLRBCGGECC-SKWHODKYSA-N
• XLogP: 4.15
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 160974753) is 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@H]4N4CC(Oc5ccccc5Cl)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is SYSDZLRBCGGECC-SKWHODKYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-17-9-12-24(27(33)30-17)32-14-18-13-19(10-11-21(18)28(32)34)35-26-8-4-6-23(26)31-15-20(16-31)36-25-7-3-2-5-22(25)29/h2-3,5,7,10-11,13,20,23-24,26H,1,4,6,8-9,12,14-16H2,(H,30,33)/t23-,24?,26-/m1/s1.

What are the key properties of 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 508.02 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 160974753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).