1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide

C49H56N8O7 — CID 166627051

IUPAC1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]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(CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C49H56N8O7/c1-6-32(5)56-28-30(3)43-36(45(59)51-27-37-29(2)23-31(4)52-46(37)60)24-34(25-39(43)56)33-13-15-41(50-26-33)55-20-18-54(19-21-55)17-8-7-9-22-64-40-12-10-11-35-44(40)49(63)57(48(35)62)38-14-16-42(58)53-47(38)61/h10-13,15,23-26,28,32,38H,6-9,14,16-22,27H2,1-5H3,(H,51,59)(H,52,60)(H,53,58,61)/t32-,38?/m0/s1
InChIKeyFHFDVRHANUQCAV-MDYKADOQSA-N
MW869.04 g/mol
LogP5.99
Rot. Bonds15

About 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (PubChem CID 166627051) has the molecular formula C49H56N8O7 and a molecular weight of 869.04 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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
PubChem CID166627051
Molecular FormulaC49H56N8O7
Molecular Weight869.04 g/mol
Exact Mass868.43
IUPAC Name1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]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(CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C49H56N8O7/c1-6-32(5)56-28-30(3)43-36(45(59)51-27-37-29(2)23-31(4)52-46(37)60)24-34(25-39(43)56)33-13-15-41(50-26-33)55-20-18-54(19-21-55)17-8-7-9-22-64-40-12-10-11-35-44(40)49(63)57(48(35)62)38-14-16-42(58)53-47(38)61/h10-13,15,23-26,28,32,38H,6-9,14,16-22,27H2,1-5H3,(H,51,59)(H,52,60)(H,53,58,61)/t32-,38?/m0/s1
InChIKeyFHFDVRHANUQCAV-MDYKADOQSA-N
XLogP5.99
TPSA179.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 55.99
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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide (CID 166627051) is 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]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(CCCCCOc5cccc6c5C(=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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide?
The InChIKey is FHFDVRHANUQCAV-MDYKADOQSA-N. The full InChI is InChI=1S/C49H56N8O7/c1-6-32(5)56-28-30(3)43-36(45(59)51-27-37-29(2)23-31(4)52-46(37)60)24-34(25-39(43)56)33-13-15-41(50-26-33)55-20-18-54(19-21-55)17-8-7-9-22-64-40-12-10-11-35-44(40)49(63)57(48(35)62)38-14-16-42(58)53-47(38)61/h10-13,15,23-26,28,32,38H,6-9,14,16-22,27H2,1-5H3,(H,51,59)(H,52,60)(H,53,58,61)/t32-,38?/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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide has a molecular weight of 869.04 g/mol, XLogP of 5.99, 15 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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide is sourced from PubChem (CID 166627051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).