3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C26H26ClN3O3S — CID 146445370

About 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 146445370) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 146445370
• Molecular Formula: C26H26ClN3O3S
• Molecular Weight: 496.03 g/mol
• Exact Mass: 495.14
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C[C@@H]1CNC[C@@H](C)O1
• InChI: InChI=1S/C26H26ClN3O3S/c1-13-5-15(27)6-20(19(13)7-16-11-28-10-14(2)33-16)18-3-4-29-23-8-17(34-24(18)23)12-30-25(31)21-9-22(21)26(30)32/h3-6,8,14,16,21-22,28H,7,9-12H2,1-2H3/t14-,16-,21?,22?/m1/s1
• InChIKey: JLPZIAGJKHDMOQ-SYJVCXSYSA-N
• XLogP: 4.35
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.03
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 146445370) is 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C[C@@H]1CNC[C@@H](C)O1.

What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is JLPZIAGJKHDMOQ-SYJVCXSYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-13-5-15(27)6-20(19(13)7-16-11-28-10-14(2)33-16)18-3-4-29-23-8-17(34-24(18)23)12-30-25(31)21-9-22(21)26(30)32/h3-6,8,14,16,21-22,28H,7,9-12H2,1-2H3/t14-,16-,21?,22?/m1/s1.

What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 496.03 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-3-methyl-2-[[(2R,6R)-6-methylmorpholin-2-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 146445370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).