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

C26H35N3O3 — CID 158074884

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

5-[(1R,2R)-2-(3,3-dimethylpiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 158074884) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(3,3-dimethylpiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(1R,2R)-2-(3,3-dimethylpiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 158074884
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: 5-[(1R,2R)-2-(3,3-dimethylpiperidin-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]4N4CCCC(C)(C)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H35N3O3/c1-17-8-11-22(24(30)27-17)29-15-18-14-19(9-10-20(18)25(29)31)32-23-7-4-6-21(23)28-13-5-12-26(2,3)16-28/h9-10,14,21-23H,1,4-8,11-13,15-16H2,2-3H3,(H,27,30)/t21-,22?,23-/m1/s1
• InChIKey: FMGCOCUWUHRXIE-OJVMETQDSA-N
• XLogP: 3.86
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[(1R,2R)-2-(3,3-dimethylpiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 158074884) is 5-[(1R,2R)-2-(3,3-dimethylpiperidin-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-(3,3-dimethylpiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[(1R,2R)-2-(3,3-dimethylpiperidin-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]4N4CCCC(C)(C)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is FMGCOCUWUHRXIE-OJVMETQDSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-17-8-11-22(24(30)27-17)29-15-18-14-19(9-10-20(18)25(29)31)32-23-7-4-6-21(23)28-13-5-12-26(2,3)16-28/h9-10,14,21-23H,1,4-8,11-13,15-16H2,2-3H3,(H,27,30)/t21-,22?,23-/m1/s1.

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

5-[(1R,2R)-2-(3,3-dimethylpiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 437.58 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2R)-2-(3,3-dimethylpiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158074884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).