tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C39H44N4O7 — CID 22223350

IUPACtribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCOc1cccc(N2CCN(C(=O)OCc3ccccc3)CCN(C(=O)OCc3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C39H44N4O7/c1-47-36-19-11-18-35(28-36)40-20-22-41(37(44)48-29-32-12-5-2-6-13-32)24-26-43(39(46)50-31-34-16-9-4-10-17-34)27-25-42(23-21-40)38(45)49-30-33-14-7-3-8-15-33/h2-19,28H,20-27,29-31H2,1H3
InChIKeyBYPCQGXDPILYNG-UHFFFAOYSA-N
MW680.80 g/mol
LogP6.43
Rot. Bonds8

About tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 22223350) has the molecular formula C39H44N4O7 and a molecular weight of 680.80 g/mol. Its IUPAC name is tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Nametribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID22223350
Molecular FormulaC39H44N4O7
Molecular Weight680.80 g/mol
Exact Mass680.32
IUPAC Nametribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCOc1cccc(N2CCN(C(=O)OCc3ccccc3)CCN(C(=O)OCc3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C39H44N4O7/c1-47-36-19-11-18-35(28-36)40-20-22-41(37(44)48-29-32-12-5-2-6-13-32)24-26-43(39(46)50-31-34-16-9-4-10-17-34)27-25-42(23-21-40)38(45)49-30-33-14-7-3-8-15-33/h2-19,28H,20-27,29-31H2,1H3
InChIKeyBYPCQGXDPILYNG-UHFFFAOYSA-N
XLogP6.43
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 22223350) is tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is COc1cccc(N2CCN(C(=O)OCc3ccccc3)CCN(C(=O)OCc3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is BYPCQGXDPILYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O7/c1-47-36-19-11-18-35(28-36)40-20-22-41(37(44)48-29-32-12-5-2-6-13-32)24-26-43(39(46)50-31-34-16-9-4-10-17-34)27-25-42(23-21-40)38(45)49-30-33-14-7-3-8-15-33/h2-19,28H,20-27,29-31H2,1H3.
What are the key properties of tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 680.80 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl 10-(3-methoxyphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 22223350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).