(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C29H29ClN4O5 — CID 108723969

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108723969) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108723969
• Molecular Formula: C29H29ClN4O5
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.18
• IUPAC Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2cccnc2)c(OC)cc1Cl
• InChI: InChI=1S/C29H29ClN4O5/c1-32-11-13-33(14-12-32)19-6-8-20(9-7-19)34-26(18-5-4-10-31-17-18)25(28(36)29(34)37)27(35)21-15-24(39-3)22(30)16-23(21)38-2/h4-10,15-17,26,35H,11-14H2,1-3H3/b27-25+
• InChIKey: FAXFUFKRLIZDLS-IMVLJIQESA-N
• XLogP: 4.13
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108723969) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2cccnc2)c(OC)cc1Cl.

What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is FAXFUFKRLIZDLS-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-32-11-13-33(14-12-32)19-6-8-20(9-7-19)34-26(18-5-4-10-31-17-18)25(28(36)29(34)37)27(35)21-15-24(39-3)22(30)16-23(21)38-2/h4-10,15-17,26,35H,11-14H2,1-3H3/b27-25+.

What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 549.03 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).