(Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine

C34H43N3O4 — CID 91054671

About (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine

(Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine (PubChem CID 91054671) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
• PubChem CID: 91054671
• Molecular Formula: C34H43N3O4
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.33
• IUPAC Name: (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
• SMILES: Cc1cc(-c2cc(CN3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)ccn2)cc(C)c1C.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C30H39N3.C4H4O4/c1-22-17-27(18-23(2)24(22)3)29-19-26(11-12-31-29)21-33-15-13-32(14-16-33)20-25-7-9-28(10-8-25)30(4,5)6;5-3(6)1-2-4(7)8/h7-12,17-19H,13-16,20-21H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: KZRQHAOZHOONDH-BTJKTKAUSA-N
• XLogP: 6.00
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?

The IUPAC name of (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine (CID 91054671) is (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine.

What is the SMILES notation for (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?

The canonical SMILES for (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine is Cc1cc(-c2cc(CN3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)ccn2)cc(C)c1C.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?

The InChIKey is KZRQHAOZHOONDH-BTJKTKAUSA-N. The full InChI is InChI=1S/C30H39N3.C4H4O4/c1-22-17-27(18-23(2)24(22)3)29-19-26(11-12-31-29)21-33-15-13-32(14-16-33)20-25-7-9-28(10-8-25)30(4,5)6;5-3(6)1-2-4(7)8/h7-12,17-19H,13-16,20-21H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?

(Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine has a molecular weight of 557.74 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 91054671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).