6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide

C67H67N11O8 — CID 129133735

IUPAC6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide
SMILESCNC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCc3ccc(C#Cc4cc(C#Cc5ccc(COCCOCCN=[N+]=[N-])cc5)cc(C#Cc5ccc(COCCOCCN=[N+]=[N-])cc5)c4)cc3)c2-c2ccccc21
InChIInChI=1S/C67H67N11O8/c1-70-64(79)12-6-7-13-65(80)77-47-60-8-2-3-9-61(60)66-67(62-10-4-5-11-63(62)77)78(76-73-66)34-37-83-40-43-86-50-56-27-18-53(19-28-56)22-31-59-45-57(29-20-51-14-23-54(24-15-51)48-84-41-38-81-35-32-71-74-68)44-58(46-59)30-21-52-16-25-55(26-17-52)49-85-42-39-82-36-33-72-75-69/h2-5,8-11,14-19,23-28,44-46H,6-7,12-13,32-43,47-50H2,1H3,(H,70,79)
InChIKeyAVPKEWCPXNLVBY-UHFFFAOYSA-N
MW1154.34 g/mol
LogP10.88
Rot. Bonds29

About 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide

6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide (PubChem CID 129133735) has the molecular formula C67H67N11O8 and a molecular weight of 1154.34 g/mol. Its IUPAC name is 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide.

Molecular Properties

Compound Name6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide
PubChem CID129133735
Molecular FormulaC67H67N11O8
Molecular Weight1154.34 g/mol
Exact Mass1153.52
IUPAC Name6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide
SMILESCNC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCc3ccc(C#Cc4cc(C#Cc5ccc(COCCOCCN=[N+]=[N-])cc5)cc(C#Cc5ccc(COCCOCCN=[N+]=[N-])cc5)c4)cc3)c2-c2ccccc21
InChIInChI=1S/C67H67N11O8/c1-70-64(79)12-6-7-13-65(80)77-47-60-8-2-3-9-61(60)66-67(62-10-4-5-11-63(62)77)78(76-73-66)34-37-83-40-43-86-50-56-27-18-53(19-28-56)22-31-59-45-57(29-20-51-14-23-54(24-15-51)48-84-41-38-81-35-32-71-74-68)44-58(46-59)30-21-52-16-25-55(26-17-52)49-85-42-39-82-36-33-72-75-69/h2-5,8-11,14-19,23-28,44-46H,6-7,12-13,32-43,47-50H2,1H3,(H,70,79)
InChIKeyAVPKEWCPXNLVBY-UHFFFAOYSA-N
XLogP10.88
TPSA233.02 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.34
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide?
The IUPAC name of 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide (CID 129133735) is 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide.
What is the SMILES notation for 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide?
The canonical SMILES for 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide is CNC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCc3ccc(C#Cc4cc(C#Cc5ccc(COCCOCCN=[N+]=[N-])cc5)cc(C#Cc5ccc(COCCOCCN=[N+]=[N-])cc5)c4)cc3)c2-c2ccccc21.
What is the InChIKey of 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide?
The InChIKey is AVPKEWCPXNLVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H67N11O8/c1-70-64(79)12-6-7-13-65(80)77-47-60-8-2-3-9-61(60)66-67(62-10-4-5-11-63(62)77)78(76-73-66)34-37-83-40-43-86-50-56-27-18-53(19-28-56)22-31-59-45-57(29-20-51-14-23-54(24-15-51)48-84-41-38-81-35-32-71-74-68)44-58(46-59)30-21-52-16-25-55(26-17-52)49-85-42-39-82-36-33-72-75-69/h2-5,8-11,14-19,23-28,44-46H,6-7,12-13,32-43,47-50H2,1H3,(H,70,79).
What are the key properties of 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide?
6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide has a molecular weight of 1154.34 g/mol, XLogP of 10.88, 29 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-[2-[[4-[2-[3,5-bis[2-[4-[2-(2-azidoethoxy)ethoxymethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]methoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-methyl-6-oxohexanamide is sourced from PubChem (CID 129133735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).