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

C37H39N5O5 — CID 174578134

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

4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]-2-pyridin-4-ylbutanamide (PubChem CID 174578134) has the molecular formula C37H39N5O5 and a molecular weight of 633.75 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]-2-pyridin-4-ylbutanamide.

Molecular Properties

• Compound Name: 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]-2-pyridin-4-ylbutanamide
• PubChem CID: 174578134
• Molecular Formula: C37H39N5O5
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.30
• IUPAC Name: 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]-2-pyridin-4-ylbutanamide
• SMILES: COc1ccc(C(CC(C(N)=O)c2ccncc2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C37H39N5O5/c1-24(25-8-5-4-6-9-25)40-18-20-41(21-19-40)30-11-7-10-28-34(30)37(45)42(36(28)44)31(27-12-13-32(46-2)33(22-27)47-3)23-29(35(38)43)26-14-16-39-17-15-26/h4-17,22,24,29,31H,18-21,23H2,1-3H3,(H2,38,43)
• InChIKey: YSUIAKPZCYDTRY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 118.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	4.98
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-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]-2-pyridin-4-ylbutanamide?

The IUPAC name of 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]-2-pyridin-4-ylbutanamide (CID 174578134) is 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]-2-pyridin-4-ylbutanamide.

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

The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]-2-pyridin-4-ylbutanamide is COc1ccc(C(CC(C(N)=O)c2ccncc2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.

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

The InChIKey is YSUIAKPZCYDTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O5/c1-24(25-8-5-4-6-9-25)40-18-20-41(21-19-40)30-11-7-10-28-34(30)37(45)42(36(28)44)31(27-12-13-32(46-2)33(22-27)47-3)23-29(35(38)43)26-14-16-39-17-15-26/h4-17,22,24,29,31H,18-21,23H2,1-3H3,(H2,38,43).

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

4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]-2-pyridin-4-ylbutanamide has a molecular weight of 633.75 g/mol, XLogP of 4.98, 11 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-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]-2-pyridin-4-ylbutanamide is sourced from PubChem (CID 174578134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).