2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide

C41H49N9O5 — CID 155739637

IUPAC2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)n1c(=O)n(C)c2cc(CCCCCCc3cn(Cc4cccc(N5CCN(/C=C/C(=O)c6ccccc6O)CC5)n4)nn3)ccc21
InChIInChI=1S/C41H49N9O5/c1-42-40(54)35(15-10-26-51)50-34-19-18-30(27-36(34)46(2)41(50)55)11-5-3-4-6-12-32-29-49(45-44-32)28-31-13-9-17-39(43-31)48-24-22-47(23-25-48)21-20-38(53)33-14-7-8-16-37(33)52/h7-9,13-14,16-21,26-27,29,35,52H,3-6,10-12,15,22-25,28H2,1-2H3,(H,42,54)/b21-20+
InChIKeyXENUDYCERGJKBM-QZQOTICOSA-N
MW747.90 g/mol
LogP4.21
Rot. Bonds18

About 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide

2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide (PubChem CID 155739637) has the molecular formula C41H49N9O5 and a molecular weight of 747.90 g/mol. Its IUPAC name is 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
PubChem CID155739637
Molecular FormulaC41H49N9O5
Molecular Weight747.90 g/mol
Exact Mass747.39
IUPAC Name2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)n1c(=O)n(C)c2cc(CCCCCCc3cn(Cc4cccc(N5CCN(/C=C/C(=O)c6ccccc6O)CC5)n4)nn3)ccc21
InChIInChI=1S/C41H49N9O5/c1-42-40(54)35(15-10-26-51)50-34-19-18-30(27-36(34)46(2)41(50)55)11-5-3-4-6-12-32-29-49(45-44-32)28-31-13-9-17-39(43-31)48-24-22-47(23-25-48)21-20-38(53)33-14-7-8-16-37(33)52/h7-9,13-14,16-21,26-27,29,35,52H,3-6,10-12,15,22-25,28H2,1-2H3,(H,42,54)/b21-20+
InChIKeyXENUDYCERGJKBM-QZQOTICOSA-N
XLogP4.21
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.90
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide (CID 155739637) is 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)n1c(=O)n(C)c2cc(CCCCCCc3cn(Cc4cccc(N5CCN(/C=C/C(=O)c6ccccc6O)CC5)n4)nn3)ccc21.
What is the InChIKey of 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
The InChIKey is XENUDYCERGJKBM-QZQOTICOSA-N. The full InChI is InChI=1S/C41H49N9O5/c1-42-40(54)35(15-10-26-51)50-34-19-18-30(27-36(34)46(2)41(50)55)11-5-3-4-6-12-32-29-49(45-44-32)28-31-13-9-17-39(43-31)48-24-22-47(23-25-48)21-20-38(53)33-14-7-8-16-37(33)52/h7-9,13-14,16-21,26-27,29,35,52H,3-6,10-12,15,22-25,28H2,1-2H3,(H,42,54)/b21-20+.
What are the key properties of 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide has a molecular weight of 747.90 g/mol, XLogP of 4.21, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[1-[[6-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]piperazin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 155739637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).