(2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one

C33H41N3O8 — CID 22609525

About (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one

(2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one (PubChem CID 22609525) has the molecular formula C33H41N3O8 and a molecular weight of 607.70 g/mol. Its IUPAC name is (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one.

Molecular Properties

• Compound Name: (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one
• PubChem CID: 22609525
• Molecular Formula: C33H41N3O8
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.29
• IUPAC Name: (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one
• SMILES: COc1cc(/C=C/C=C/C(=O)N2CCN(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(CN)C2)cc(OC)c1OC
• InChI: InChI=1S/C33H41N3O8/c1-39-26-17-23(18-27(40-2)32(26)43-5)11-7-9-13-30(37)35-15-16-36(25(21-34)22-35)31(38)14-10-8-12-24-19-28(41-3)33(44-6)29(20-24)42-4/h7-14,17-20,25H,15-16,21-22,34H2,1-6H3/b11-7+,12-8+,13-9+,14-10+
• InChIKey: QYIHZNNTKZHFAR-DQVHGGFXSA-N
• XLogP: 3.58
• TPSA: 122.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one?

The IUPAC name of (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one (CID 22609525) is (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one.

What is the SMILES notation for (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one?

The canonical SMILES for (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one is COc1cc(/C=C/C=C/C(=O)N2CCN(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(CN)C2)cc(OC)c1OC.

What is the InChIKey of (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one?

The InChIKey is QYIHZNNTKZHFAR-DQVHGGFXSA-N. The full InChI is InChI=1S/C33H41N3O8/c1-39-26-17-23(18-27(40-2)32(26)43-5)11-7-9-13-30(37)35-15-16-36(25(21-34)22-35)31(38)14-10-8-12-24-19-28(41-3)33(44-6)29(20-24)42-4/h7-14,17-20,25H,15-16,21-22,34H2,1-6H3/b11-7+,12-8+,13-9+,14-10+.

What are the key properties of (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one?

(2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one has a molecular weight of 607.70 g/mol, XLogP of 3.58, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-1-[3-(aminomethyl)-4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one is sourced from PubChem (CID 22609525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).