4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide

C30H33N5O5 — CID 67140614

About 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide

4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide (PubChem CID 67140614) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide
• PubChem CID: 67140614
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide
• SMILES: COc1ccc(C(CCC(N)=O)N2C(=O)c3cccc(N4CCN(Cc5cccnc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C30H33N5O5/c1-39-25-10-8-21(17-26(25)40-2)23(9-11-27(31)36)35-29(37)22-6-3-7-24(28(22)30(35)38)34-15-13-33(14-16-34)19-20-5-4-12-32-18-20/h3-8,10,12,17-18,23H,9,11,13-16,19H2,1-2H3,(H2,31,36)
• InChIKey: GLNROKNIFPXCCA-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 118.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide?

The IUPAC name of 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide (CID 67140614) is 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide.

What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide?

The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide is COc1ccc(C(CCC(N)=O)N2C(=O)c3cccc(N4CCN(Cc5cccnc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide?

The InChIKey is GLNROKNIFPXCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-39-25-10-8-21(17-26(25)40-2)23(9-11-27(31)36)35-29(37)22-6-3-7-24(28(22)30(35)38)34-15-13-33(14-16-34)19-20-5-4-12-32-18-20/h3-8,10,12,17-18,23H,9,11,13-16,19H2,1-2H3,(H2,31,36).

What are the key properties of 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide?

4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide has a molecular weight of 543.62 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide is sourced from PubChem (CID 67140614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).