2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one

C23H31N3O3 — CID 162234825

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one (PubChem CID 162234825) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one
• PubChem CID: 162234825
• Molecular Formula: C23H31N3O3
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.24
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4NC(C)C)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H31N3O3/c1-14(2)24-19-6-4-5-7-21(19)29-17-9-10-18-16(12-17)13-26(23(18)28)20-11-8-15(3)25-22(20)27/h9-10,12,14,19-21,24H,3-8,11,13H2,1-2H3,(H,25,27)/t19-,20?,21-/m1/s1
• InChIKey: ZVXOVAOTZKLQDU-GIBKCMNESA-N
• XLogP: 3.12
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one (CID 162234825) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one.

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

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4NC(C)C)ccc3C2=O)C(=O)N1.

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

The InChIKey is ZVXOVAOTZKLQDU-GIBKCMNESA-N. The full InChI is InChI=1S/C23H31N3O3/c1-14(2)24-19-6-4-5-7-21(19)29-17-9-10-18-16(12-17)13-26(23(18)28)20-11-8-15(3)25-22(20)27/h9-10,12,14,19-21,24H,3-8,11,13H2,1-2H3,(H,25,27)/t19-,20?,21-/m1/s1.

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one has a molecular weight of 397.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 162234825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).