16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one

C46H55N3O5 — CID 162791998

IUPAC16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
SMILESCCCCCC(C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC(=O)c4cc[nH]c4CC#Cc4cc(C(N)N)ccc43)c2)c1
InChIInChI=1S/C46H55N3O5/c1-3-4-6-10-31(2)11-7-5-8-13-36(50)19-15-32-17-22-43(52)45(28-32)54-26-24-33-16-21-42(51)40(27-33)39-30-44(53)38-23-25-49-41(38)14-9-12-34-29-35(46(47)48)18-20-37(34)39/h8,13,16-18,20-23,25,27-29,31,39,46,49,51-52H,3-7,10-11,14-15,19,24,26,30,47-48H2,1-2H3
InChIKeyGPMTUFFPGYOHLK-UHFFFAOYSA-N
MW729.96 g/mol
LogP8.72
Rot. Bonds18

About 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one

16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one (PubChem CID 162791998) has the molecular formula C46H55N3O5 and a molecular weight of 729.96 g/mol. Its IUPAC name is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one.

Molecular Properties

Compound Name16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
PubChem CID162791998
Molecular FormulaC46H55N3O5
Molecular Weight729.96 g/mol
Exact Mass729.41
IUPAC Name16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
SMILESCCCCCC(C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC(=O)c4cc[nH]c4CC#Cc4cc(C(N)N)ccc43)c2)c1
InChIInChI=1S/C46H55N3O5/c1-3-4-6-10-31(2)11-7-5-8-13-36(50)19-15-32-17-22-43(52)45(28-32)54-26-24-33-16-21-42(51)40(27-33)39-30-44(53)38-23-25-49-41(38)14-9-12-34-29-35(46(47)48)18-20-37(34)39/h8,13,16-18,20-23,25,27-29,31,39,46,49,51-52H,3-7,10-11,14-15,19,24,26,30,47-48H2,1-2H3
InChIKeyGPMTUFFPGYOHLK-UHFFFAOYSA-N
XLogP8.72
TPSA151.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.96
LogP ≤ 58.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one (CID 162791998) is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one.
What is the SMILES notation for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The canonical SMILES for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one is CCCCCC(C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC(=O)c4cc[nH]c4CC#Cc4cc(C(N)N)ccc43)c2)c1.
What is the InChIKey of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The InChIKey is GPMTUFFPGYOHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N3O5/c1-3-4-6-10-31(2)11-7-5-8-13-36(50)19-15-32-17-22-43(52)45(28-32)54-26-24-33-16-21-42(51)40(27-33)39-30-44(53)38-23-25-49-41(38)14-9-12-34-29-35(46(47)48)18-20-37(34)39/h8,13,16-18,20-23,25,27-29,31,39,46,49,51-52H,3-7,10-11,14-15,19,24,26,30,47-48H2,1-2H3.
What are the key properties of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one has a molecular weight of 729.96 g/mol, XLogP of 8.72, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-(9-methyl-3-oxotetradec-4-enyl)phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one is sourced from PubChem (CID 162791998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).