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

C51H70N2O4 — CID 11262815

IUPACbis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] nonanedioate
SMILESO=C(CCCCCCCC(=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/C51H70N2O4/c54-48(56-40-22-20-38-30-46-42-16-6-8-24-50(42,44(38)32-40)26-28-52(46)34-36-12-10-13-36)18-4-2-1-3-5-19-49(55)57-41-23-21-39-31-47-43-17-7-9-25-51(43,45(39)33-41)27-29-53(47)35-37-14-11-15-37/h20-23,32-33,36-37,42-43,46-47H,1-19,24-31,34-35H2/t42-,43-,46+,47+,50+,51+/m0/s1
InChIKeyBLLZZELIHPPMIK-UXSWXOBSSA-N
MW775.13 g/mol
LogP10.65
Rot. Bonds14

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

bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] nonanedioate (PubChem CID 11262815) has the molecular formula C51H70N2O4 and a molecular weight of 775.13 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] nonanedioate.

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] nonanedioate
PubChem CID11262815
Molecular FormulaC51H70N2O4
Molecular Weight775.13 g/mol
Exact Mass774.53
IUPAC Namebis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] nonanedioate
SMILESO=C(CCCCCCCC(=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/C51H70N2O4/c54-48(56-40-22-20-38-30-46-42-16-6-8-24-50(42,44(38)32-40)26-28-52(46)34-36-12-10-13-36)18-4-2-1-3-5-19-49(55)57-41-23-21-39-31-47-43-17-7-9-25-51(43,45(39)33-41)27-29-53(47)35-37-14-11-15-37/h20-23,32-33,36-37,42-43,46-47H,1-19,24-31,34-35H2/t42-,43-,46+,47+,50+,51+/m0/s1
InChIKeyBLLZZELIHPPMIK-UXSWXOBSSA-N
XLogP10.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.13
LogP ≤ 510.65
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] nonanedioate?
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] nonanedioate (CID 11262815) is bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] nonanedioate.
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] nonanedioate?
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] nonanedioate is O=C(CCCCCCCC(=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] nonanedioate?
The InChIKey is BLLZZELIHPPMIK-UXSWXOBSSA-N. The full InChI is InChI=1S/C51H70N2O4/c54-48(56-40-22-20-38-30-46-42-16-6-8-24-50(42,44(38)32-40)26-28-52(46)34-36-12-10-13-36)18-4-2-1-3-5-19-49(55)57-41-23-21-39-31-47-43-17-7-9-25-51(43,45(39)33-41)27-29-53(47)35-37-14-11-15-37/h20-23,32-33,36-37,42-43,46-47H,1-19,24-31,34-35H2/t42-,43-,46+,47+,50+,51+/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] nonanedioate?
bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] nonanedioate has a molecular weight of 775.13 g/mol, XLogP of 10.65, 14 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] nonanedioate is sourced from PubChem (CID 11262815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).