3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione

C49H54N10O6 — CID 176933332

IUPAC3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3ccc(N4CCC(CCC5CCN(C(=O)c6cc7cc(C8=CCCN(C(=O)CCn9ccnn9)C8)ccc7o6)CC5)CC4)nc3)cc21
InChIInChI=1S/C49H54N10O6/c1-54-41-28-35(6-9-39(41)59(49(54)64)40-10-13-45(60)52-47(40)62)36-8-12-44(50-30-36)55-21-14-32(15-22-55)4-5-33-16-23-56(24-17-33)48(63)43-29-38-27-34(7-11-42(38)65-43)37-3-2-20-57(31-37)46(61)18-25-58-26-19-51-53-58/h3,6-9,11-12,19,26-30,32-33,40H,2,4-5,10,13-18,20-25,31H2,1H3,(H,52,60,62)
InChIKeyHJCTZUPHGFPAHX-UHFFFAOYSA-N
MW879.03 g/mol
LogP5.97
Rot. Bonds11

About 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176933332) has the molecular formula C49H54N10O6 and a molecular weight of 879.03 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione
PubChem CID176933332
Molecular FormulaC49H54N10O6
Molecular Weight879.03 g/mol
Exact Mass878.42
IUPAC Name3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3ccc(N4CCC(CCC5CCN(C(=O)c6cc7cc(C8=CCCN(C(=O)CCn9ccnn9)C8)ccc7o6)CC5)CC4)nc3)cc21
InChIInChI=1S/C49H54N10O6/c1-54-41-28-35(6-9-39(41)59(49(54)64)40-10-13-45(60)52-47(40)62)36-8-12-44(50-30-36)55-21-14-32(15-22-55)4-5-33-16-23-56(24-17-33)48(63)43-29-38-27-34(7-11-42(38)65-43)37-3-2-20-57(31-37)46(61)18-25-58-26-19-51-53-58/h3,6-9,11-12,19,26-30,32-33,40H,2,4-5,10,13-18,20-25,31H2,1H3,(H,52,60,62)
InChIKeyHJCTZUPHGFPAHX-UHFFFAOYSA-N
XLogP5.97
TPSA173.70 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.03
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione (CID 176933332) is 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(-c3ccc(N4CCC(CCC5CCN(C(=O)c6cc7cc(C8=CCCN(C(=O)CCn9ccnn9)C8)ccc7o6)CC5)CC4)nc3)cc21.
What is the InChIKey of 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is HJCTZUPHGFPAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N10O6/c1-54-41-28-35(6-9-39(41)59(49(54)64)40-10-13-45(60)52-47(40)62)36-8-12-44(50-30-36)55-21-14-32(15-22-55)4-5-33-16-23-56(24-17-33)48(63)43-29-38-27-34(7-11-42(38)65-43)37-3-2-20-57(31-37)46(61)18-25-58-26-19-51-53-58/h3,6-9,11-12,19,26-30,32-33,40H,2,4-5,10,13-18,20-25,31H2,1H3,(H,52,60,62).
What are the key properties of 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 879.03 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-5-[6-[4-[2-[1-[5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-pyridinyl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176933332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).