5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C26H30N4O3 — CID 170074855

About 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170074855) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 170074855
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4N)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H30N4O3/c1-17-7-10-23(25(31)28-17)30-15-19-13-20(8-9-21(19)26(30)32)33-24-16-29(12-11-22(24)27)14-18-5-3-2-4-6-18/h2-6,8-9,13,22-24H,1,7,10-12,14-16,27H2,(H,28,31)
• InChIKey: IJQYLEGAPDCMBT-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170074855) is 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4N)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is IJQYLEGAPDCMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-17-7-10-23(25(31)28-17)30-15-19-13-20(8-9-21(19)26(30)32)33-24-16-29(12-11-22(24)27)14-18-5-3-2-4-6-18/h2-6,8-9,13,22-24H,1,7,10-12,14-16,27H2,(H,28,31).

What are the key properties of 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 446.55 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-1-benzylpiperidin-3-yl)oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170074855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).