1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide

C44H53N13O7 — CID 164613931

IUPAC1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C3=NCCO3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C44H53N13O7/c1-6-56-33(21-27(3)51-56)40(59)49-43-48-32-24-30(42-46-11-18-64-42)26-35(61-5)37(32)54(43)13-8-9-14-55-38-31(47-44(55)50-41(60)34-22-28(4)52-57(34)7-2)23-29(39(45)58)25-36(38)63-17-10-12-53-15-19-62-20-16-53/h8-9,21-26H,6-7,10-20H2,1-5H3,(H2,45,58)(H,47,50,60)(H,48,49,59)/b9-8+
InChIKeyLODMKEQAFLTIQQ-CMDGGOBGSA-N
MW875.99 g/mol
LogP4.18
Rot. Bonds18

About 1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide

1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide (PubChem CID 164613931) has the molecular formula C44H53N13O7 and a molecular weight of 875.99 g/mol. Its IUPAC name is 1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
PubChem CID164613931
Molecular FormulaC44H53N13O7
Molecular Weight875.99 g/mol
Exact Mass875.42
IUPAC Name1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C3=NCCO3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C44H53N13O7/c1-6-56-33(21-27(3)51-56)40(59)49-43-48-32-24-30(42-46-11-18-64-42)26-35(61-5)37(32)54(43)13-8-9-14-55-38-31(47-44(55)50-41(60)34-22-28(4)52-57(34)7-2)23-29(39(45)58)25-36(38)63-17-10-12-53-15-19-62-20-16-53/h8-9,21-26H,6-7,10-20H2,1-5H3,(H2,45,58)(H,47,50,60)(H,48,49,59)/b9-8+
InChIKeyLODMKEQAFLTIQQ-CMDGGOBGSA-N
XLogP4.18
TPSA225.09 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.99
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide (CID 164613931) is 1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C3=NCCO3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.
What is the InChIKey of 1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The InChIKey is LODMKEQAFLTIQQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C44H53N13O7/c1-6-56-33(21-27(3)51-56)40(59)49-43-48-32-24-30(42-46-11-18-64-42)26-35(61-5)37(32)54(43)13-8-9-14-55-38-31(47-44(55)50-41(60)34-22-28(4)52-57(34)7-2)23-29(39(45)58)25-36(38)63-17-10-12-53-15-19-62-20-16-53/h8-9,21-26H,6-7,10-20H2,1-5H3,(H2,45,58)(H,47,50,60)(H,48,49,59)/b9-8+.
What are the key properties of 1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide has a molecular weight of 875.99 g/mol, XLogP of 4.18, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-(4,5-dihydro-1,3-oxazol-2-yl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 164613931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).