1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide

C56H70N8O7 — CID 166636314

IUPAC1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
SMILESCC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C56H70N8O7/c1-6-39(5)63-35-37(3)50-43(52(66)58-34-44-36(2)30-38(4)59-53(44)67)31-41(32-46(50)63)40-20-22-48(57-33-40)62-27-25-61(26-28-62)24-15-13-11-9-7-8-10-12-14-16-29-71-47-19-17-18-42-51(47)56(70)64(55(42)69)45-21-23-49(65)60-54(45)68/h17-20,22,30-33,35,39,45H,6-16,21,23-29,34H2,1-5H3,(H,58,66)(H,59,67)(H,60,65,68)/t39-,45?/m0/s1
InChIKeyNEOATSFBFZGTHQ-PWLYXOBOSA-N
MW967.22 g/mol
LogP8.72
Rot. Bonds22

About 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (PubChem CID 166636314) has the molecular formula C56H70N8O7 and a molecular weight of 967.22 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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
PubChem CID166636314
Molecular FormulaC56H70N8O7
Molecular Weight967.22 g/mol
Exact Mass966.54
IUPAC Name1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
SMILESCC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C56H70N8O7/c1-6-39(5)63-35-37(3)50-43(52(66)58-34-44-36(2)30-38(4)59-53(44)67)31-41(32-46(50)63)40-20-22-48(57-33-40)62-27-25-61(26-28-62)24-15-13-11-9-7-8-10-12-14-16-29-71-47-19-17-18-42-51(47)56(70)64(55(42)69)45-21-23-49(65)60-54(45)68/h17-20,22,30-33,35,39,45H,6-16,21,23-29,34H2,1-5H3,(H,58,66)(H,59,67)(H,60,65,68)/t39-,45?/m0/s1
InChIKeyNEOATSFBFZGTHQ-PWLYXOBOSA-N
XLogP8.72
TPSA179.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.22
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide with MolForge

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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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (CID 166636314) is 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]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(CCCCCCCCCCCCOc5cccc6c5C(=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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide?
The InChIKey is NEOATSFBFZGTHQ-PWLYXOBOSA-N. The full InChI is InChI=1S/C56H70N8O7/c1-6-39(5)63-35-37(3)50-43(52(66)58-34-44-36(2)30-38(4)59-53(44)67)31-41(32-46(50)63)40-20-22-48(57-33-40)62-27-25-61(26-28-62)24-15-13-11-9-7-8-10-12-14-16-29-71-47-19-17-18-42-51(47)56(70)64(55(42)69)45-21-23-49(65)60-54(45)68/h17-20,22,30-33,35,39,45H,6-16,21,23-29,34H2,1-5H3,(H,58,66)(H,59,67)(H,60,65,68)/t39-,45?/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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide has a molecular weight of 967.22 g/mol, XLogP of 8.72, 22 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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide is sourced from PubChem (CID 166636314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).