16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

C52H59N4O6- — CID 162794071

IUPAC16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
SMILESCC(O)CNC(Cc1ccccc1)C(C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1
InChIInChI=1S/C52H60N4O6/c1-34(47(56-33-35(2)57)29-36-11-6-4-7-12-36)10-5-3-8-14-41(58)20-16-37-18-23-49(60)51(30-37)62-27-25-38-17-22-48(59)45(28-38)44-32-50(61)43-24-26-55-46(43)15-9-13-39-31-40(52(53)54)19-21-42(39)44/h4,6-8,11-12,14,17-19,21-24,26,28,30-31,34-35,44,47,52,56-57,59-61H,3,5,10,15-16,20,25,27,29,32-33,53-54H2,1-2H3/p-1
InChIKeyZAIQUWKZEMOOQS-UHFFFAOYSA-M
MW836.07 g/mol
LogP6.94
Rot. Bonds20

About 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (PubChem CID 162794071) has the molecular formula C52H59N4O6- and a molecular weight of 836.07 g/mol. Its IUPAC name is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.

Molecular Properties

Compound Name16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
PubChem CID162794071
Molecular FormulaC52H59N4O6-
Molecular Weight836.07 g/mol
Exact Mass835.44
IUPAC Name16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
SMILESCC(O)CNC(Cc1ccccc1)C(C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1
InChIInChI=1S/C52H60N4O6/c1-34(47(56-33-35(2)57)29-36-11-6-4-7-12-36)10-5-3-8-14-41(58)20-16-37-18-23-49(60)51(30-37)62-27-25-38-17-22-48(59)45(28-38)44-32-50(61)43-24-26-55-46(43)15-9-13-39-31-40(52(53)54)19-21-42(39)44/h4,6-8,11-12,14,17-19,21-24,26,28,30-31,34-35,44,47,52,56-57,59-61H,3,5,10,15-16,20,25,27,29,32-33,53-54H2,1-2H3/p-1
InChIKeyZAIQUWKZEMOOQS-UHFFFAOYSA-M
XLogP6.94
TPSA186.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.07
LogP ≤ 56.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (CID 162794071) is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.
What is the SMILES notation for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The canonical SMILES for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is CC(O)CNC(Cc1ccccc1)C(C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1.
What is the InChIKey of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
The InChIKey is ZAIQUWKZEMOOQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H60N4O6/c1-34(47(56-33-35(2)57)29-36-11-6-4-7-12-36)10-5-3-8-14-41(58)20-16-37-18-23-49(60)51(30-37)62-27-25-38-17-22-48(59)45(28-38)44-32-50(61)43-24-26-55-46(43)15-9-13-39-31-40(52(53)54)19-21-42(39)44/h4,6-8,11-12,14,17-19,21-24,26,28,30-31,34-35,44,47,52,56-57,59-61H,3,5,10,15-16,20,25,27,29,32-33,53-54H2,1-2H3/p-1.
What are the key properties of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?
16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate has a molecular weight of 836.07 g/mol, XLogP of 6.94, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[10-(2-hydroxypropylamino)-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is sourced from PubChem (CID 162794071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).