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

C50H58N8O7 — CID 166634412

IUPAC1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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(CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C50H58N8O7/c1-6-33(5)57-29-31(3)44-37(46(60)52-28-38-30(2)24-32(4)53-47(38)61)25-35(26-40(44)57)34-14-16-42(51-27-34)56-21-19-55(20-22-56)18-9-7-8-10-23-65-41-13-11-12-36-45(41)50(64)58(49(36)63)39-15-17-43(59)54-48(39)62/h11-14,16,24-27,29,33,39H,6-10,15,17-23,28H2,1-5H3,(H,52,60)(H,53,61)(H,54,59,62)/t33-,39?/m0/s1
InChIKeyRLAAXGAAEWLCAE-YNWFVEANSA-N
MW883.06 g/mol
LogP6.38
Rot. Bonds16

About 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (PubChem CID 166634412) has the molecular formula C50H58N8O7 and a molecular weight of 883.06 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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
PubChem CID166634412
Molecular FormulaC50H58N8O7
Molecular Weight883.06 g/mol
Exact Mass882.44
IUPAC Name1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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(CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C50H58N8O7/c1-6-33(5)57-29-31(3)44-37(46(60)52-28-38-30(2)24-32(4)53-47(38)61)25-35(26-40(44)57)34-14-16-42(51-27-34)56-21-19-55(20-22-56)18-9-7-8-10-23-65-41-13-11-12-36-45(41)50(64)58(49(36)63)39-15-17-43(59)54-48(39)62/h11-14,16,24-27,29,33,39H,6-10,15,17-23,28H2,1-5H3,(H,52,60)(H,53,61)(H,54,59,62)/t33-,39?/m0/s1
InChIKeyRLAAXGAAEWLCAE-YNWFVEANSA-N
XLogP6.38
TPSA179.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.06
LogP ≤ 56.38
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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (CID 166634412) is 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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(CCCCCCOc5cccc6c5C(=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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide?
The InChIKey is RLAAXGAAEWLCAE-YNWFVEANSA-N. The full InChI is InChI=1S/C50H58N8O7/c1-6-33(5)57-29-31(3)44-37(46(60)52-28-38-30(2)24-32(4)53-47(38)61)25-35(26-40(44)57)34-14-16-42(51-27-34)56-21-19-55(20-22-56)18-9-7-8-10-23-65-41-13-11-12-36-45(41)50(64)58(49(36)63)39-15-17-43(59)54-48(39)62/h11-14,16,24-27,29,33,39H,6-10,15,17-23,28H2,1-5H3,(H,52,60)(H,53,61)(H,54,59,62)/t33-,39?/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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide has a molecular weight of 883.06 g/mol, XLogP of 6.38, 16 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-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide is sourced from PubChem (CID 166634412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).