[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate

C27H30N4O4 — CID 13304562

About [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate

[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate (PubChem CID 13304562) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate.

Molecular Properties

• Compound Name: [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate
• PubChem CID: 13304562
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate
• SMILES: O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1
• InChI: InChI=1S/C27H30N4O4/c32-25-22-10-4-5-11-23(22)26(33)31(25)19-21(35-27(34)20-8-2-1-3-9-20)18-29-14-16-30(17-15-29)24-12-6-7-13-28-24/h1-9,12-13,21-23H,10-11,14-19H2/t21?,22-,23+
• InChIKey: JBLFZSBPNFOQOA-NOTZXAQLSA-N
• XLogP: 2.38
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate?

The IUPAC name of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate (CID 13304562) is [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate.

What is the SMILES notation for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate?

The canonical SMILES for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate is O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1.

What is the InChIKey of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate?

The InChIKey is JBLFZSBPNFOQOA-NOTZXAQLSA-N. The full InChI is InChI=1S/C27H30N4O4/c32-25-22-10-4-5-11-23(22)26(33)31(25)19-21(35-27(34)20-8-2-1-3-9-20)18-29-14-16-30(17-15-29)24-12-6-7-13-28-24/h1-9,12-13,21-23H,10-11,14-19H2/t21?,22-,23+.

What are the key properties of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate?

[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate has a molecular weight of 474.56 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate is sourced from PubChem (CID 13304562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).