7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide

C49H60N8O6S — CID 154671153

About 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide

7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide (PubChem CID 154671153) has the molecular formula C49H60N8O6S and a molecular weight of 889.14 g/mol. Its IUPAC name is 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide
• PubChem CID: 154671153
• Molecular Formula: C49H60N8O6S
• Molecular Weight: 889.14 g/mol
• Exact Mass: 888.44
• IUPAC Name: 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide
• SMILES: C=C1NC(=O)CCC1N1C(=C)c2ccc(N3CCN(CCN4CC5CC(CNC(=O)c6cc7c(=O)n(C)cc(-c8cc(OC)c(CN(C)C)c(OC)c8)c7s6)CC5C4)CC3)cc2C1=O
• InChI: InChI=1S/C49H60N8O6S/c1-29-41(10-11-45(58)51-29)57-30(2)36-9-8-35(22-37(36)49(57)61)56-16-14-54(15-17-56)12-13-55-25-33-18-31(19-34(33)26-55)24-50-47(59)44-23-38-46(64-44)39(28-53(5)48(38)60)32-20-42(62-6)40(27-52(3)4)43(21-32)63-7/h8-9,20-23,28,31,33-34,41H,1-2,10-19,24-27H2,3-7H3,(H,50,59)(H,51,58)
• InChIKey: LWDYHSJFRJUTNM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 131.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.14
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide (CID 154671153) is 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide is C=C1NC(=O)CCC1N1C(=C)c2ccc(N3CCN(CCN4CC5CC(CNC(=O)c6cc7c(=O)n(C)cc(-c8cc(OC)c(CN(C)C)c(OC)c8)c7s6)CC5C4)CC3)cc2C1=O.

What is the InChIKey of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide?

The InChIKey is LWDYHSJFRJUTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N8O6S/c1-29-41(10-11-45(58)51-29)57-30(2)36-9-8-35(22-37(36)49(57)61)56-16-14-54(15-17-56)12-13-55-25-33-18-31(19-34(33)26-55)24-50-47(59)44-23-38-46(64-44)39(28-53(5)48(38)60)32-20-42(62-6)40(27-52(3)4)43(21-32)63-7/h8-9,20-23,28,31,33-34,41H,1-2,10-19,24-27H2,3-7H3,(H,50,59)(H,51,58).

What are the key properties of 7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide?

7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 889.14 g/mol, XLogP of 5.07, 13 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]-5-methyl-N-[[2-[2-[4-[1-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)-3-oxoisoindol-5-yl]piperazin-1-yl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]-4-oxothieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 154671153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).