8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione

C25H30N6O6 — CID 4254265

About 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 4254265) has the molecular formula C25H30N6O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione
• PubChem CID: 4254265
• Molecular Formula: C25H30N6O6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione
• SMILES: COc1ccc(OC)c(C=CC(=O)N2CCCN2C(=O)CCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C25H30N6O6/c1-28-23-22(24(34)29(2)25(28)35)26-19(27-23)7-5-8-20(32)30-13-6-14-31(30)21(33)12-9-16-15-17(36-3)10-11-18(16)37-4/h9-12,15H,5-8,13-14H2,1-4H3,(H,26,27)
• InChIKey: CHJNZTGLQBKMCC-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 131.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione?

The IUPAC name of 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 4254265) is 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione.

What is the SMILES notation for 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione?

The canonical SMILES for 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione is COc1ccc(OC)c(C=CC(=O)N2CCCN2C(=O)CCCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione?

The InChIKey is CHJNZTGLQBKMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O6/c1-28-23-22(24(34)29(2)25(28)35)26-19(27-23)7-5-8-20(32)30-13-6-14-31(30)21(33)12-9-16-15-17(36-3)10-11-18(16)37-4/h9-12,15H,5-8,13-14H2,1-4H3,(H,26,27).

What are the key properties of 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione?

8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 510.55 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 4254265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).