1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide

C53H64N8O7 — CID 166633507

IUPAC1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]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(CCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C53H64N8O7/c1-6-36(5)60-32-34(3)47-40(49(63)55-31-41-33(2)27-35(4)56-50(41)64)28-38(29-43(47)60)37-17-19-45(54-30-37)59-24-22-58(23-25-59)21-12-10-8-7-9-11-13-26-68-44-16-14-15-39-48(44)53(67)61(52(39)66)42-18-20-46(62)57-51(42)65/h14-17,19,27-30,32,36,42H,6-13,18,20-26,31H2,1-5H3,(H,55,63)(H,56,64)(H,57,62,65)/t36-,42?/m0/s1
InChIKeyCPVGAEUHQZBYRI-VKPZIYMTSA-N
MW925.14 g/mol
LogP7.55
Rot. Bonds19

About 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (PubChem CID 166633507) has the molecular formula C53H64N8O7 and a molecular weight of 925.14 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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
PubChem CID166633507
Molecular FormulaC53H64N8O7
Molecular Weight925.14 g/mol
Exact Mass924.49
IUPAC Name1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]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(CCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C53H64N8O7/c1-6-36(5)60-32-34(3)47-40(49(63)55-31-41-33(2)27-35(4)56-50(41)64)28-38(29-43(47)60)37-17-19-45(54-30-37)59-24-22-58(23-25-59)21-12-10-8-7-9-11-13-26-68-44-16-14-15-39-48(44)53(67)61(52(39)66)42-18-20-46(62)57-51(42)65/h14-17,19,27-30,32,36,42H,6-13,18,20-26,31H2,1-5H3,(H,55,63)(H,56,64)(H,57,62,65)/t36-,42?/m0/s1
InChIKeyCPVGAEUHQZBYRI-VKPZIYMTSA-N
XLogP7.55
TPSA179.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 57.55
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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (CID 166633507) is 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]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(CCCCCCCCCOc5cccc6c5C(=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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide?
The InChIKey is CPVGAEUHQZBYRI-VKPZIYMTSA-N. The full InChI is InChI=1S/C53H64N8O7/c1-6-36(5)60-32-34(3)47-40(49(63)55-31-41-33(2)27-35(4)56-50(41)64)28-38(29-43(47)60)37-17-19-45(54-30-37)59-24-22-58(23-25-59)21-12-10-8-7-9-11-13-26-68-44-16-14-15-39-48(44)53(67)61(52(39)66)42-18-20-46(62)57-51(42)65/h14-17,19,27-30,32,36,42H,6-13,18,20-26,31H2,1-5H3,(H,55,63)(H,56,64)(H,57,62,65)/t36-,42?/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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide has a molecular weight of 925.14 g/mol, XLogP of 7.55, 19 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-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide is sourced from PubChem (CID 166633507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).