3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C26H28N4O4S — CID 168844478

About 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844478) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 168844478
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1ccnc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(O)[C@@H]1CNCCO1
• InChI: InChI=1S/C26H28N4O4S/c1-13-4-6-29-21(18(13)22(31)17-11-27-8-9-34-17)15-5-7-28-16-10-14(35-23(15)16)12-30-24(32)19-20(25(30)33)26(19,2)3/h4-7,10,17,19-20,22,27,31H,8-9,11-12H2,1-3H3/t17-,19?,20?,22?/m0/s1
• InChIKey: IAPIPXADBZSDLG-WBCAQBSWSA-N
• XLogP: 2.83
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	2.83
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-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844478) is 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1ccnc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(O)[C@@H]1CNCCO1.

What is the InChIKey of 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is IAPIPXADBZSDLG-WBCAQBSWSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-13-4-6-29-21(18(13)22(31)17-11-27-8-9-34-17)15-5-7-28-16-10-14(35-23(15)16)12-30-24(32)19-20(25(30)33)26(19,2)3/h4-7,10,17,19-20,22,27,31H,8-9,11-12H2,1-3H3/t17-,19?,20?,22?/m0/s1.

What are the key properties of 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 492.60 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-[hydroxy-[(2S)-morpholin-2-yl]methyl]-4-methyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 168844478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).