(E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one

C30H32N2O5 — CID 21077970

About (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one

(E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21077970) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one
• PubChem CID: 21077970
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one
• SMILES: O=C(O)/C=C/C(=O)O.O=C1c2ccccc2CN1CC1CCN(CCc2cccc3ccccc23)CC1
• InChI: InChI=1S/C26H28N2O.C4H4O4/c29-26-25-11-4-2-7-23(25)19-28(26)18-20-12-15-27(16-13-20)17-14-22-9-5-8-21-6-1-3-10-24(21)22;5-3(6)1-2-4(7)8/h1-11,20H,12-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: ZSJAHPGPBUACFM-WLHGVMLRSA-N
• XLogP: 4.46
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one?

The IUPAC name of (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21077970) is (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one?

The canonical SMILES for (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C(O)/C=C/C(=O)O.O=C1c2ccccc2CN1CC1CCN(CCc2cccc3ccccc23)CC1.

What is the InChIKey of (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one?

The InChIKey is ZSJAHPGPBUACFM-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H28N2O.C4H4O4/c29-26-25-11-4-2-7-23(25)19-28(26)18-20-12-15-27(16-13-20)17-14-22-9-5-8-21-6-1-3-10-24(21)22;5-3(6)1-2-4(7)8/h1-11,20H,12-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one?

(E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 500.60 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21077970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).