methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate

C45H42N10O8 — CID 18926676

IUPACmethyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(C3CC4CC3CC4c3nc(Nc4ccc(C(=O)OC)cc4)nc(Nc4ccc(C(=O)OC)cc4)n3)n2)cc1
InChIInChI=1S/C45H42N10O8/c1-60-38(56)24-5-13-30(14-6-24)46-42-50-36(51-43(54-42)47-31-15-7-25(8-16-31)39(57)61-2)34-22-29-21-28(34)23-35(29)37-52-44(48-32-17-9-26(10-18-32)40(58)62-3)55-45(53-37)49-33-19-11-27(12-20-33)41(59)63-4/h5-20,28-29,34-35H,21-23H2,1-4H3,(H2,46,47,50,51,54)(H2,48,49,52,53,55)
InChIKeyACMZQJZPLRAGPJ-UHFFFAOYSA-N
MW850.89 g/mol
LogP7.47
Rot. Bonds14

About methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate

methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 18926676) has the molecular formula C45H42N10O8 and a molecular weight of 850.89 g/mol. Its IUPAC name is methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID18926676
Molecular FormulaC45H42N10O8
Molecular Weight850.89 g/mol
Exact Mass850.32
IUPAC Namemethyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(C3CC4CC3CC4c3nc(Nc4ccc(C(=O)OC)cc4)nc(Nc4ccc(C(=O)OC)cc4)n3)n2)cc1
InChIInChI=1S/C45H42N10O8/c1-60-38(56)24-5-13-30(14-6-24)46-42-50-36(51-43(54-42)47-31-15-7-25(8-16-31)39(57)61-2)34-22-29-21-28(34)23-35(29)37-52-44(48-32-17-9-26(10-18-32)40(58)62-3)55-45(53-37)49-33-19-11-27(12-20-33)41(59)63-4/h5-20,28-29,34-35H,21-23H2,1-4H3,(H2,46,47,50,51,54)(H2,48,49,52,53,55)
InChIKeyACMZQJZPLRAGPJ-UHFFFAOYSA-N
XLogP7.47
TPSA230.66 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.89
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 18926676) is methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(C3CC4CC3CC4c3nc(Nc4ccc(C(=O)OC)cc4)nc(Nc4ccc(C(=O)OC)cc4)n3)n2)cc1.
What is the InChIKey of methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is ACMZQJZPLRAGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N10O8/c1-60-38(56)24-5-13-30(14-6-24)46-42-50-36(51-43(54-42)47-31-15-7-25(8-16-31)39(57)61-2)34-22-29-21-28(34)23-35(29)37-52-44(48-32-17-9-26(10-18-32)40(58)62-3)55-45(53-37)49-33-19-11-27(12-20-33)41(59)63-4/h5-20,28-29,34-35H,21-23H2,1-4H3,(H2,46,47,50,51,54)(H2,48,49,52,53,55).
What are the key properties of methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 850.89 g/mol, XLogP of 7.47, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 18926676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).