(3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide

C43H48N6O10S — CID 154671395

About (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide

(3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide (PubChem CID 154671395) has the molecular formula C43H48N6O10S and a molecular weight of 840.96 g/mol. Its IUPAC name is (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide
• PubChem CID: 154671395
• Molecular Formula: C43H48N6O10S
• Molecular Weight: 840.96 g/mol
• Exact Mass: 840.32
• IUPAC Name: (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3cc(NC(=O)[C@H]4CCCN(C(=O)CCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)sc23)cc(OC)c1CN(C)C
• InChI: InChI=1S/C43H48N6O10S/c1-46(2)22-29-32(57-4)18-25(19-33(29)58-5)28-23-47(3)41(54)27-20-35(60-38(27)28)45-39(52)24-10-9-16-48(21-24)36(51)13-6-7-17-59-31-12-8-11-26-37(31)43(56)49(42(26)55)30-14-15-34(50)44-40(30)53/h8,11-12,18-20,23-24,30H,6-7,9-10,13-17,21-22H2,1-5H3,(H,45,52)(H,44,50,53)/t24-,30?/m0/s1
• InChIKey: JLYTYDNARJKYIL-YJJLJQPASA-N
• XLogP: 4.17
• TPSA: 185.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.96
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide (CID 154671395) is (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide is COc1cc(-c2cn(C)c(=O)c3cc(NC(=O)[C@H]4CCCN(C(=O)CCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)sc23)cc(OC)c1CN(C)C.

What is the InChIKey of (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide?

The InChIKey is JLYTYDNARJKYIL-YJJLJQPASA-N. The full InChI is InChI=1S/C43H48N6O10S/c1-46(2)22-29-32(57-4)18-25(19-33(29)58-5)28-23-47(3)41(54)27-20-35(60-38(27)28)45-39(52)24-10-9-16-48(21-24)36(51)13-6-7-17-59-31-12-8-11-26-37(31)43(56)49(42(26)55)30-14-15-34(50)44-40(30)53/h8,11-12,18-20,23-24,30H,6-7,9-10,13-17,21-22H2,1-5H3,(H,45,52)(H,44,50,53)/t24-,30?/m0/s1.

What are the key properties of (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide?

(3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide has a molecular weight of 840.96 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 154671395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).