tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone)

C72H74N6O18 — CID 11979781

About tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone)

tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone) (PubChem CID 11979781) has the molecular formula C72H74N6O18 and a molecular weight of 1311.41 g/mol. Its IUPAC name is tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone).

Molecular Properties

• Compound Name: tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone)
• PubChem CID: 11979781
• Molecular Formula: C72H74N6O18
• Molecular Weight: 1311.41 g/mol
• Exact Mass: 1310.51
• IUPAC Name: tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone)
• SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1.O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C30H31N3O3.3C4H4O4/c2*34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24;3*5-3(6)1-2-4(7)8/h2*1-16,25,29,34H,17-22H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
• InChIKey: ZGMJYTYLTJFNCS-VQYXCCSOSA-N
• XLogP: 7.04
• TPSA: 355.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1311.41
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone)?

The IUPAC name of tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone) (CID 11979781) is tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone).

What is the SMILES notation for tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone)?

The canonical SMILES for tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone) is O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1.O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone)?

The InChIKey is ZGMJYTYLTJFNCS-VQYXCCSOSA-N. The full InChI is InChI=1S/2C30H31N3O3.3C4H4O4/c2*34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24;3*5-3(6)1-2-4(7)8/h2*1-16,25,29,34H,17-22H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+.

What are the key properties of tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone)?

tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone) has a molecular weight of 1311.41 g/mol, XLogP of 7.04, 22 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tris((E)-but-2-enedioic acid);bis(1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone) is sourced from PubChem (CID 11979781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).