bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate

C50H68N2O4 — CID 11308721

IUPACbis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate
SMILESO=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C50H68N2O4/c53-47(55-39-21-19-37-29-45-41-15-5-7-23-49(41,43(37)31-39)25-27-51(45)33-35-11-9-12-35)17-3-1-2-4-18-48(54)56-40-22-20-38-30-46-42-16-6-8-24-50(42,44(38)32-40)26-28-52(46)34-36-13-10-14-36/h19-22,31-32,35-36,41-42,45-46H,1-18,23-30,33-34H2/t41-,42-,45+,46+,49+,50+/m0/s1
InChIKeyZLZOQZBMSGPYPY-UBHOSDFBSA-N
MW761.10 g/mol
LogP10.26
Rot. Bonds13

About bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate

bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate (PubChem CID 11308721) has the molecular formula C50H68N2O4 and a molecular weight of 761.10 g/mol. Its IUPAC name is bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate.

Molecular Properties

Compound Namebis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate
PubChem CID11308721
Molecular FormulaC50H68N2O4
Molecular Weight761.10 g/mol
Exact Mass760.52
IUPAC Namebis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate
SMILESO=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C50H68N2O4/c53-47(55-39-21-19-37-29-45-41-15-5-7-23-49(41,43(37)31-39)25-27-51(45)33-35-11-9-12-35)17-3-1-2-4-18-48(54)56-40-22-20-38-30-46-42-16-6-8-24-50(42,44(38)32-40)26-28-52(46)34-36-13-10-14-36/h19-22,31-32,35-36,41-42,45-46H,1-18,23-30,33-34H2/t41-,42-,45+,46+,49+,50+/m0/s1
InChIKeyZLZOQZBMSGPYPY-UBHOSDFBSA-N
XLogP10.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.10
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate?
The IUPAC name of bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate (CID 11308721) is bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate.
What is the SMILES notation for bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate?
The canonical SMILES for bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate is O=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate?
The InChIKey is ZLZOQZBMSGPYPY-UBHOSDFBSA-N. The full InChI is InChI=1S/C50H68N2O4/c53-47(55-39-21-19-37-29-45-41-15-5-7-23-49(41,43(37)31-39)25-27-51(45)33-35-11-9-12-35)17-3-1-2-4-18-48(54)56-40-22-20-38-30-46-42-16-6-8-24-50(42,44(38)32-40)26-28-52(46)34-36-13-10-14-36/h19-22,31-32,35-36,41-42,45-46H,1-18,23-30,33-34H2/t41-,42-,45+,46+,49+,50+/m0/s1.
What are the key properties of bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate?
bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate has a molecular weight of 761.10 g/mol, XLogP of 10.26, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] octanedioate is sourced from PubChem (CID 11308721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).