2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione

C29H28N6O4 — CID 172611042

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 172611042) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 172611042
• Molecular Formula: C29H28N6O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.22
• IUPAC Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione
• SMILES: O=C1CCN(N2C(=O)c3ccc(CN4CCC(N(c5ccccc5)c5ccccn5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H28N6O4/c36-26-13-17-33(29(39)31-26)35-27(37)23-10-9-20(18-24(23)28(35)38)19-32-15-11-22(12-16-32)34(21-6-2-1-3-7-21)25-8-4-5-14-30-25/h1-10,14,18,22H,11-13,15-17,19H2,(H,31,36,39)
• InChIKey: QLPXMGIZVPWKSM-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 106.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione (CID 172611042) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione is O=C1CCN(N2C(=O)c3ccc(CN4CCC(N(c5ccccc5)c5ccccn5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is QLPXMGIZVPWKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c36-26-13-17-33(29(39)31-26)35-27(37)23-10-9-20(18-24(23)28(35)38)19-32-15-11-22(12-16-32)34(21-6-2-1-3-7-21)25-8-4-5-14-30-25/h1-10,14,18,22H,11-13,15-17,19H2,(H,31,36,39).

What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione?

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 524.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 172611042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).