but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione

C30H37N3O7 — CID 160762853

About but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione

but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione (PubChem CID 160762853) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione
• PubChem CID: 160762853
• Molecular Formula: C30H37N3O7
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.26
• IUPAC Name: but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione
• SMILES: CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CCCC3=O)c2)CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C26H33N3O3.C4H4O4/c1-20(2)32-24-10-4-3-9-23(24)28-15-13-27(14-16-28)18-21-7-5-8-22(17-21)19-29-25(30)11-6-12-26(29)31;5-3(6)1-2-4(7)8/h3-5,7-10,17,20H,6,11-16,18-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: RYHHVXIRJCJQFA-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 127.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione?

The IUPAC name of but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione (CID 160762853) is but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione.

What is the SMILES notation for but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione?

The canonical SMILES for but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione is CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CCCC3=O)c2)CC1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione?

The InChIKey is RYHHVXIRJCJQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.C4H4O4/c1-20(2)32-24-10-4-3-9-23(24)28-15-13-27(14-16-28)18-21-7-5-8-22(17-21)19-29-25(30)11-6-12-26(29)31;5-3(6)1-2-4(7)8/h3-5,7-10,17,20H,6,11-16,18-19H2,1-2H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione?

but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione has a molecular weight of 551.64 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 160762853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).