(1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione

C31H40N4O6 — CID 16722591

About (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 16722591) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione
• PubChem CID: 16722591
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(CN3CCNCC3)c(O)c(OC)c2)cc(CN2CCNCC2)c1O
• InChI: InChI=1S/C31H40N4O6/c1-40-28-17-22(15-24(30(28)38)20-34-11-7-32-8-12-34)3-5-26(36)19-27(37)6-4-23-16-25(31(39)29(18-23)41-2)21-35-13-9-33-10-14-35/h3-6,15-18,32-33,38-39H,7-14,19-21H2,1-2H3/b5-3+,6-4+
• InChIKey: ZVWKQASMBMCNFL-GGWOSOGESA-N
• XLogP: 2.18
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione?

The IUPAC name of (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione (CID 16722591) is (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione.

What is the SMILES notation for (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione?

The canonical SMILES for (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(CN3CCNCC3)c(O)c(OC)c2)cc(CN2CCNCC2)c1O.

What is the InChIKey of (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione?

The InChIKey is ZVWKQASMBMCNFL-GGWOSOGESA-N. The full InChI is InChI=1S/C31H40N4O6/c1-40-28-17-22(15-24(30(28)38)20-34-11-7-32-8-12-34)3-5-26(36)19-27(37)6-4-23-16-25(31(39)29(18-23)41-2)21-35-13-9-33-10-14-35/h3-6,15-18,32-33,38-39H,7-14,19-21H2,1-2H3/b5-3+,6-4+.

What are the key properties of (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione?

(1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 564.68 g/mol, XLogP of 2.18, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 16722591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).