1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide

C51H60N8O7 — CID 166636622

IUPAC1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]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(CCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C51H60N8O7/c1-6-34(5)58-30-32(3)45-38(47(61)53-29-39-31(2)25-33(4)54-48(39)62)26-36(27-41(45)58)35-15-17-43(52-28-35)57-22-20-56(21-23-57)19-10-8-7-9-11-24-66-42-14-12-13-37-46(42)51(65)59(50(37)64)40-16-18-44(60)55-49(40)63/h12-15,17,25-28,30,34,40H,6-11,16,18-24,29H2,1-5H3,(H,53,61)(H,54,62)(H,55,60,63)/t34-,40?/m0/s1
InChIKeyBWKHWYVWHZQWKQ-ROLZWKQRSA-N
MW897.09 g/mol
LogP6.77
Rot. Bonds17

About 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (PubChem CID 166636622) has the molecular formula C51H60N8O7 and a molecular weight of 897.09 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
PubChem CID166636622
Molecular FormulaC51H60N8O7
Molecular Weight897.09 g/mol
Exact Mass896.46
IUPAC Name1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]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(CCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C51H60N8O7/c1-6-34(5)58-30-32(3)45-38(47(61)53-29-39-31(2)25-33(4)54-48(39)62)26-36(27-41(45)58)35-15-17-43(52-28-35)57-22-20-56(21-23-57)19-10-8-7-9-11-24-66-42-14-12-13-37-46(42)51(65)59(50(37)64)40-16-18-44(60)55-49(40)63/h12-15,17,25-28,30,34,40H,6-11,16,18-24,29H2,1-5H3,(H,53,61)(H,54,62)(H,55,60,63)/t34-,40?/m0/s1
InChIKeyBWKHWYVWHZQWKQ-ROLZWKQRSA-N
XLogP6.77
TPSA179.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.09
LogP ≤ 56.77
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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (CID 166636622) is 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]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(CCCCCCCOc5cccc6c5C(=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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide?
The InChIKey is BWKHWYVWHZQWKQ-ROLZWKQRSA-N. The full InChI is InChI=1S/C51H60N8O7/c1-6-34(5)58-30-32(3)45-38(47(61)53-29-39-31(2)25-33(4)54-48(39)62)26-36(27-41(45)58)35-15-17-43(52-28-35)57-22-20-56(21-23-57)19-10-8-7-9-11-24-66-42-14-12-13-37-46(42)51(65)59(50(37)64)40-16-18-44(60)55-49(40)63/h12-15,17,25-28,30,34,40H,6-11,16,18-24,29H2,1-5H3,(H,53,61)(H,54,62)(H,55,60,63)/t34-,40?/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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide has a molecular weight of 897.09 g/mol, XLogP of 6.77, 17 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide is sourced from PubChem (CID 166636622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).