methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate

C66H57N19O12 — CID 146167945

IUPACmethyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cn(-c3cc(C(=O)OC)cc(-n4cc(CN(Cc5cn(-c6cc(C(=O)OC)cc(-n7cc(-c8ccc(C(=O)OCC)cc8)nn7)c6)nn5)Cc5cn(-c6cc(C(=O)OC)cc(-n7cc(-c8ccc(C(=O)OCC)cc8)nn7)c6)nn5)nn4)c3)nn2)cc1
InChIInChI=1S/C66H57N19O12/c1-7-95-64(89)43-16-10-40(11-17-43)58-37-83(76-70-58)55-25-46(61(86)92-4)22-52(28-55)80-34-49(67-73-80)31-79(32-50-35-81(74-68-50)53-23-47(62(87)93-5)26-56(29-53)84-38-59(71-77-84)41-12-18-44(19-13-41)65(90)96-8-2)33-51-36-82(75-69-51)54-24-48(63(88)94-6)27-57(30-54)85-39-60(72-78-85)42-14-20-45(21-15-42)66(91)97-9-3/h10-30,34-39H,7-9,31-33H2,1-6H3
InChIKeyMRLDNTXRIDYXGJ-UHFFFAOYSA-N
MW1308.30 g/mol
LogP7.26
Rot. Bonds24

About methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate

methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate (PubChem CID 146167945) has the molecular formula C66H57N19O12 and a molecular weight of 1308.30 g/mol. Its IUPAC name is methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate
PubChem CID146167945
Molecular FormulaC66H57N19O12
Molecular Weight1308.30 g/mol
Exact Mass1307.44
IUPAC Namemethyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cn(-c3cc(C(=O)OC)cc(-n4cc(CN(Cc5cn(-c6cc(C(=O)OC)cc(-n7cc(-c8ccc(C(=O)OCC)cc8)nn7)c6)nn5)Cc5cn(-c6cc(C(=O)OC)cc(-n7cc(-c8ccc(C(=O)OCC)cc8)nn7)c6)nn5)nn4)c3)nn2)cc1
InChIInChI=1S/C66H57N19O12/c1-7-95-64(89)43-16-10-40(11-17-43)58-37-83(76-70-58)55-25-46(61(86)92-4)22-52(28-55)80-34-49(67-73-80)31-79(32-50-35-81(74-68-50)53-23-47(62(87)93-5)26-56(29-53)84-38-59(71-77-84)41-12-18-44(19-13-41)65(90)96-8-2)33-51-36-82(75-69-51)54-24-48(63(88)94-6)27-57(30-54)85-39-60(72-78-85)42-14-20-45(21-15-42)66(91)97-9-3/h10-30,34-39H,7-9,31-33H2,1-6H3
InChIKeyMRLDNTXRIDYXGJ-UHFFFAOYSA-N
XLogP7.26
TPSA345.30 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.30
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate (CID 146167945) is methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate is CCOC(=O)c1ccc(-c2cn(-c3cc(C(=O)OC)cc(-n4cc(CN(Cc5cn(-c6cc(C(=O)OC)cc(-n7cc(-c8ccc(C(=O)OCC)cc8)nn7)c6)nn5)Cc5cn(-c6cc(C(=O)OC)cc(-n7cc(-c8ccc(C(=O)OCC)cc8)nn7)c6)nn5)nn4)c3)nn2)cc1.
What is the InChIKey of methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate?
The InChIKey is MRLDNTXRIDYXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57N19O12/c1-7-95-64(89)43-16-10-40(11-17-43)58-37-83(76-70-58)55-25-46(61(86)92-4)22-52(28-55)80-34-49(67-73-80)31-79(32-50-35-81(74-68-50)53-23-47(62(87)93-5)26-56(29-53)84-38-59(71-77-84)41-12-18-44(19-13-41)65(90)96-8-2)33-51-36-82(75-69-51)54-24-48(63(88)94-6)27-57(30-54)85-39-60(72-78-85)42-14-20-45(21-15-42)66(91)97-9-3/h10-30,34-39H,7-9,31-33H2,1-6H3.
What are the key properties of methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate?
methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate has a molecular weight of 1308.30 g/mol, XLogP of 7.26, 24 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[bis[[1-[3-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]-5-methoxycarbonylphenyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-5-[4-(4-ethoxycarbonylphenyl)triazol-1-yl]benzoate is sourced from PubChem (CID 146167945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).