(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

C35H46N2O6 — CID 87675514

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide (PubChem CID 87675514) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide.

Molecular Properties

• Compound Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
• PubChem CID: 87675514
• Molecular Formula: C35H46N2O6
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.34
• IUPAC Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
• SMILES: COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O.O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
• InChI: InChI=1S/C18H27NO3.C17H19NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3;19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21);2-3,6-9,12H,1,4-5,10-11,13H2/b8-6+;6-2+,7-3+
• InChIKey: WCXIOSGQZVWZSI-WHTMWILOSA-N
• XLogP: 6.79
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide?

The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide (CID 87675514) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide.

What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide?

The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O.O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1.

What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide?

The InChIKey is WCXIOSGQZVWZSI-WHTMWILOSA-N. The full InChI is InChI=1S/C18H27NO3.C17H19NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3;19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21);2-3,6-9,12H,1,4-5,10-11,13H2/b8-6+;6-2+,7-3+.

What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide?

(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide has a molecular weight of 590.76 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide is sourced from PubChem (CID 87675514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).