6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione

C42H47N7O9 — CID 58559427

IUPAC6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione
SMILESCC(=O)CC(=O)CCc1ccc(OCCOCc2cn(CCOCCOc3ccnc4[nH]cc(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)C[C@H]5C)c34)nn2)cc1
InChIInChI=1S/C42H47N7O9/c1-29-26-47(41(53)32-6-4-3-5-7-32)16-17-49(29)42(54)39(52)36-25-44-40-38(36)37(14-15-43-40)58-23-20-55-19-18-48-27-33(45-46-48)28-56-21-22-57-35-12-9-31(10-13-35)8-11-34(51)24-30(2)50/h3-7,9-10,12-15,25,27,29H,8,11,16-24,26,28H2,1-2H3,(H,43,44)/t29-/m1/s1
InChIKeyUDQXXDMOCWSZMS-GDLZYMKVSA-N
MW793.88 g/mol
LogP3.88
Rot. Bonds21

About 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione

6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione (PubChem CID 58559427) has the molecular formula C42H47N7O9 and a molecular weight of 793.88 g/mol. Its IUPAC name is 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione.

Molecular Properties

Compound Name6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione
PubChem CID58559427
Molecular FormulaC42H47N7O9
Molecular Weight793.88 g/mol
Exact Mass793.34
IUPAC Name6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione
SMILESCC(=O)CC(=O)CCc1ccc(OCCOCc2cn(CCOCCOc3ccnc4[nH]cc(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)C[C@H]5C)c34)nn2)cc1
InChIInChI=1S/C42H47N7O9/c1-29-26-47(41(53)32-6-4-3-5-7-32)16-17-49(29)42(54)39(52)36-25-44-40-38(36)37(14-15-43-40)58-23-20-55-19-18-48-27-33(45-46-48)28-56-21-22-57-35-12-9-31(10-13-35)8-11-34(51)24-30(2)50/h3-7,9-10,12-15,25,27,29H,8,11,16-24,26,28H2,1-2H3,(H,43,44)/t29-/m1/s1
InChIKeyUDQXXDMOCWSZMS-GDLZYMKVSA-N
XLogP3.88
TPSA188.14 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.88
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione 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 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione?
The IUPAC name of 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione (CID 58559427) is 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione.
What is the SMILES notation for 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione?
The canonical SMILES for 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione is CC(=O)CC(=O)CCc1ccc(OCCOCc2cn(CCOCCOc3ccnc4[nH]cc(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)C[C@H]5C)c34)nn2)cc1.
What is the InChIKey of 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione?
The InChIKey is UDQXXDMOCWSZMS-GDLZYMKVSA-N. The full InChI is InChI=1S/C42H47N7O9/c1-29-26-47(41(53)32-6-4-3-5-7-32)16-17-49(29)42(54)39(52)36-25-44-40-38(36)37(14-15-43-40)58-23-20-55-19-18-48-27-33(45-46-48)28-56-21-22-57-35-12-9-31(10-13-35)8-11-34(51)24-30(2)50/h3-7,9-10,12-15,25,27,29H,8,11,16-24,26,28H2,1-2H3,(H,43,44)/t29-/m1/s1.
What are the key properties of 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione?
6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione has a molecular weight of 793.88 g/mol, XLogP of 3.88, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[1-[2-[2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]phenyl]hexane-2,4-dione is sourced from PubChem (CID 58559427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).