6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C26H29N5O2S — CID 168844302

About 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844302) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 168844302
• Molecular Formula: C26H29N5O2S
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.20
• IUPAC Name: 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1ccnc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1CN1CCNCC1
• InChI: InChI=1S/C26H29N5O2S/c1-15-4-6-29-22(18(15)14-30-10-8-27-9-11-30)17-5-7-28-19-12-16(34-23(17)19)13-31-24(32)20-21(25(31)33)26(20,2)3/h4-7,12,20-21,27H,8-11,13-14H2,1-3H3
• InChIKey: ZENHHLHYXQHBRR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844302) is 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1ccnc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1CN1CCNCC1.

What is the InChIKey of 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is ZENHHLHYXQHBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-15-4-6-29-22(18(15)14-30-10-8-27-9-11-30)17-5-7-28-19-12-16(34-23(17)19)13-31-24(32)20-21(25(31)33)26(20,2)3/h4-7,12,20-21,27H,8-11,13-14H2,1-3H3.

What are the key properties of 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 475.62 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 168844302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).