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

C32H48N4O4 — CID 22828264

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

[1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate (PubChem CID 22828264) has the molecular formula C32H48N4O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is [1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate
• PubChem CID: 22828264
• Molecular Formula: C32H48N4O4
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.37
• IUPAC Name: [1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C32H48N4O4/c1-2-3-4-5-6-7-8-9-10-18-30(37)40-26(25-36-31(38)27-15-11-12-16-28(27)32(36)39)24-34-20-22-35(23-21-34)29-17-13-14-19-33-29/h11-14,17,19,26-28H,2-10,15-16,18,20-25H2,1H3/t26?,27-,28+
• InChIKey: MQFQTGUWUQJXSW-KPINYLBXSA-N
• XLogP: 4.99
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate (CID 22828264) is [1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate.

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

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

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

The InChIKey is MQFQTGUWUQJXSW-KPINYLBXSA-N. The full InChI is InChI=1S/C32H48N4O4/c1-2-3-4-5-6-7-8-9-10-18-30(37)40-26(25-36-31(38)27-15-11-12-16-28(27)32(36)39)24-34-20-22-35(23-21-34)29-17-13-14-19-33-29/h11-14,17,19,26-28H,2-10,15-16,18,20-25H2,1H3/t26?,27-,28+.

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

[1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate has a molecular weight of 552.76 g/mol, XLogP of 4.99, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate is sourced from PubChem (CID 22828264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).