5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C34H38N4O4 — CID 170074894

About 5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170074894) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 170074894
• Molecular Formula: C34H38N4O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.29
• IUPAC Name: 5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(OC4CN(Cc5ccc(OC)cc5)CCC4NCc4ccccc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C34H38N4O4/c1-23-8-15-31(33(39)36-23)38-21-26-18-28(13-14-29(26)34(38)40)42-32-22-37(20-25-9-11-27(41-2)12-10-25)17-16-30(32)35-19-24-6-4-3-5-7-24/h3-7,9-14,18,30-32,35H,1,8,15-17,19-22H2,2H3,(H,36,39)
• InChIKey: ZEHMGNCZAOFWCL-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170074894) is 5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

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

The canonical SMILES for 5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(OC4CN(Cc5ccc(OC)cc5)CCC4NCc4ccccc4)ccc3C2=O)C(=O)N1.

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

The InChIKey is ZEHMGNCZAOFWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-23-8-15-31(33(39)36-23)38-21-26-18-28(13-14-29(26)34(38)40)42-32-22-37(20-25-9-11-27(41-2)12-10-25)17-16-30(32)35-19-24-6-4-3-5-7-24/h3-7,9-14,18,30-32,35H,1,8,15-17,19-22H2,2H3,(H,36,39).

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

5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 566.70 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(benzylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170074894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).