1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide

C54H66N8O7 — CID 166625777

About 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide

1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (PubChem CID 166625777) has the molecular formula C54H66N8O7 and a molecular weight of 939.17 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
• PubChem CID: 166625777
• Molecular Formula: C54H66N8O7
• Molecular Weight: 939.17 g/mol
• Exact Mass: 938.51
• IUPAC Name: 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
• SMILES: CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
• InChI: InChI=1S/C54H66N8O7/c1-6-37(5)61-33-35(3)48-41(50(64)56-32-42-34(2)28-36(4)57-51(42)65)29-39(30-44(48)61)38-18-20-46(55-31-38)60-25-23-59(24-26-60)22-13-11-9-7-8-10-12-14-27-69-45-17-15-16-40-49(45)54(68)62(53(40)67)43-19-21-47(63)58-52(43)66/h15-18,20,28-31,33,37,43H,6-14,19,21-27,32H2,1-5H3,(H,56,64)(H,57,65)(H,58,63,66)/t37-,43?/m0/s1
• InChIKey: GJKXGKKLZFKOFH-AMNDPQNWSA-N
• XLogP: 7.94
• TPSA: 179.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.17
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide?

The IUPAC name of 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (CID 166625777) is 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide.

What is the SMILES notation for 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide?

The canonical SMILES for 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide is CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21.

What is the InChIKey of 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide?

The InChIKey is GJKXGKKLZFKOFH-AMNDPQNWSA-N. The full InChI is InChI=1S/C54H66N8O7/c1-6-37(5)61-33-35(3)48-41(50(64)56-32-42-34(2)28-36(4)57-51(42)65)29-39(30-44(48)61)38-18-20-46(55-31-38)60-25-23-59(24-26-60)22-13-11-9-7-8-10-12-14-27-69-45-17-15-16-40-49(45)54(68)62(53(40)67)43-19-21-47(63)58-52(43)66/h15-18,20,28-31,33,37,43H,6-14,19,21-27,32H2,1-5H3,(H,56,64)(H,57,65)(H,58,63,66)/t37-,43?/m0/s1.

What are the key properties of 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide?

1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide has a molecular weight of 939.17 g/mol, XLogP of 7.94, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide is sourced from PubChem (CID 166625777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).