3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

C25H25N5O4S — CID 177175163

About 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 177175163) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• PubChem CID: 177175163
• Molecular Formula: C25H25N5O4S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.16
• IUPAC Name: 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3nc(C4(O)CCN(Cc5nc6ccccc6s5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H25N5O4S/c31-21-8-6-18(23(32)28-21)30-13-17-15(24(30)33)5-7-20(26-17)25(34)9-11-29(12-10-25)14-22-27-16-3-1-2-4-19(16)35-22/h1-5,7,18,34H,6,8-14H2,(H,28,31,32)
• InChIKey: SGENXKJEODWAMZ-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 177175163) is 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3nc(C4(O)CCN(Cc5nc6ccccc6s5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The InChIKey is SGENXKJEODWAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c31-21-8-6-18(23(32)28-21)30-13-17-15(24(30)33)5-7-20(26-17)25(34)9-11-29(12-10-25)14-22-27-16-3-1-2-4-19(16)35-22/h1-5,7,18,34H,6,8-14H2,(H,28,31,32).

What are the key properties of 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 491.57 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 177175163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).