7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide

C43H49F2N7O7S — CID 155034687

About 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide

7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide (PubChem CID 155034687) has the molecular formula C43H49F2N7O7S and a molecular weight of 845.97 g/mol. Its IUPAC name is 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide
• PubChem CID: 155034687
• Molecular Formula: C43H49F2N7O7S
• Molecular Weight: 845.97 g/mol
• Exact Mass: 845.34
• IUPAC Name: 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3cc(C(=O)N[C@H]4CCN(C5CCN(c6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7)CC5)CC4(F)F)sc23)cc(OC)c1CN(C)C
• InChI: InChI=1S/C43H49F2N7O7S/c1-48(2)21-31-33(58-4)16-25(17-34(31)59-5)30-22-49(3)41(56)29-19-35(60-38(29)30)40(55)46-36-12-15-51(23-43(36,44)45)26-10-13-50(14-11-26)27-7-6-24-20-52(42(57)28(24)18-27)32-8-9-37(53)47-39(32)54/h6-7,16-19,22,26,32,36H,8-15,20-21,23H2,1-5H3,(H,46,55)(H,47,53,54)/t32-,36+/m1/s1
• InChIKey: NCANLWQURYTCAZ-KUFVUHJUSA-N
• XLogP: 4.22
• TPSA: 145.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.97
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide (CID 155034687) is 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide is COc1cc(-c2cn(C)c(=O)c3cc(C(=O)N[C@H]4CCN(C5CCN(c6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7)CC5)CC4(F)F)sc23)cc(OC)c1CN(C)C.

What is the InChIKey of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide?

The InChIKey is NCANLWQURYTCAZ-KUFVUHJUSA-N. The full InChI is InChI=1S/C43H49F2N7O7S/c1-48(2)21-31-33(58-4)16-25(17-34(31)59-5)30-22-49(3)41(56)29-19-35(60-38(29)30)40(55)46-36-12-15-51(23-43(36,44)45)26-10-13-50(14-11-26)27-7-6-24-20-52(42(57)28(24)18-27)32-8-9-37(53)47-39(32)54/h6-7,16-19,22,26,32,36H,8-15,20-21,23H2,1-5H3,(H,46,55)(H,47,53,54)/t32-,36+/m1/s1.

What are the key properties of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide?

7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 845.97 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[(4S)-1-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 155034687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).