2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione

C37H40N6O6S — CID 146420301

About 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione

2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 146420301) has the molecular formula C37H40N6O6S and a molecular weight of 696.83 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 146420301
• Molecular Formula: C37H40N6O6S
• Molecular Weight: 696.83 g/mol
• Exact Mass: 696.27
• IUPAC Name: 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: COc1ccc2nc(-c3ccc(N4CC(OCCCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6O)C7=O)CC5)C4)cc3)sc2c1
• InChI: InChI=1S/C37H40N6O6S/c1-48-26-8-10-30-32(20-26)50-35(38-30)23-3-5-24(6-4-23)42-21-27(22-42)49-18-2-13-40-14-16-41(17-15-40)25-7-9-28-29(19-25)37(47)43(36(28)46)31-11-12-33(44)39-34(31)45/h3-10,19-20,27,31,34,45H,2,11-18,21-22H2,1H3,(H,39,44)
• InChIKey: AAXWJKATUVGPAQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 127.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.83
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione (CID 146420301) is 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccc2nc(-c3ccc(N4CC(OCCCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6O)C7=O)CC5)C4)cc3)sc2c1.

What is the InChIKey of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is AAXWJKATUVGPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O6S/c1-48-26-8-10-30-32(20-26)50-35(38-30)23-3-5-24(6-4-23)42-21-27(22-42)49-18-2-13-40-14-16-41(17-15-40)25-7-9-28-29(19-25)37(47)43(36(28)46)31-11-12-33(44)39-34(31)45/h3-10,19-20,27,31,34,45H,2,11-18,21-22H2,1H3,(H,39,44).

What are the key properties of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 696.83 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[3-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypropyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 146420301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).