5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C32H35N5O3 — CID 170074866

About 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170074866) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 170074866
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4NCc4ccncc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H35N5O3/c1-22-7-10-29(31(38)35-22)37-20-25-17-26(8-9-27(25)32(37)39)40-30-21-36(19-24-5-3-2-4-6-24)16-13-28(30)34-18-23-11-14-33-15-12-23/h2-6,8-9,11-12,14-15,17,28-30,34H,1,7,10,13,16,18-21H2,(H,35,38)
• InChIKey: AHAVKYDKIGBSOS-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170074866) is 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(OC4CN(Cc5ccccc5)CCC4NCc4ccncc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is AHAVKYDKIGBSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-22-7-10-29(31(38)35-22)37-20-25-17-26(8-9-27(25)32(37)39)40-30-21-36(19-24-5-3-2-4-6-24)16-13-28(30)34-18-23-11-14-33-15-12-23/h2-6,8-9,11-12,14-15,17,28-30,34H,1,7,10,13,16,18-21H2,(H,35,38).

What are the key properties of 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 537.66 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-benzyl-4-(pyridin-4-ylmethylamino)piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170074866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).