N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide

C29H33N5O3S — CID 170035800

About N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide

N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 170035800) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 170035800
• Molecular Formula: C29H33N5O3S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide
• SMILES: CCc1nc(C)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC(=O)C1CCNCC1
• InChI: InChI=1S/C29H33N5O3S/c1-5-20-24(33-26(35)16-6-9-30-10-7-16)19(12-15(2)32-20)18-8-11-31-21-13-17(38-25(18)21)14-34-27(36)22-23(28(34)37)29(22,3)4/h8,11-13,16,22-23,30H,5-7,9-10,14H2,1-4H3,(H,33,35)
• InChIKey: ASTWJWJHHDYUAT-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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 N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide (CID 170035800) is N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide is CCc1nc(C)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC(=O)C1CCNCC1.

What is the InChIKey of N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is ASTWJWJHHDYUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-5-20-24(33-26(35)16-6-9-30-10-7-16)19(12-15(2)32-20)18-8-11-31-21-13-17(38-25(18)21)14-34-27(36)22-23(28(34)37)29(22,3)4/h8,11-13,16,22-23,30H,5-7,9-10,14H2,1-4H3,(H,33,35).

What are the key properties of N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide?

N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-ethyl-6-methyl-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 170035800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).