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(9),7,14,16-pentaen-2-yn-10-one

C52H60N4O6 — CID 162794072

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(9),7,14,16-pentaen-2-yn-10-one
SMILESCC(O)CNC(Cc1ccccc1)C(C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC(=O)c4cc[nH]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/h4,6-8,11-12,14,17-19,21-24,26,28,30-31,34-35,44,47,52,55-57,59-60H,3,5,10,15-16,20,25,27,29,32-33,53-54H2,1-2H3
InChIKeyLOMOEDGSZWGRGY-UHFFFAOYSA-N
MW837.07 g/mol
LogP7.72
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(9),7,14,16-pentaen-2-yn-10-one

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(9),7,14,16-pentaen-2-yn-10-one (PubChem CID 162794072) has the molecular formula C52H60N4O6 and a molecular weight of 837.07 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(9),7,14,16-pentaen-2-yn-10-one.

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(9),7,14,16-pentaen-2-yn-10-one
PubChem CID162794072
Molecular FormulaC52H60N4O6
Molecular Weight837.07 g/mol
Exact Mass836.45
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(9),7,14,16-pentaen-2-yn-10-one
SMILESCC(O)CNC(Cc1ccccc1)C(C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC(=O)c4cc[nH]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/h4,6-8,11-12,14,17-19,21-24,26,28,30-31,34-35,44,47,52,55-57,59-60H,3,5,10,15-16,20,25,27,29,32-33,53-54H2,1-2H3
InChIKeyLOMOEDGSZWGRGY-UHFFFAOYSA-N
XLogP7.72
TPSA183.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.07
LogP ≤ 57.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}

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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(9),7,14,16-pentaen-2-yn-10-one?
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(9),7,14,16-pentaen-2-yn-10-one (CID 162794072) 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(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-[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(9),7,14,16-pentaen-2-yn-10-one?
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(9),7,14,16-pentaen-2-yn-10-one is CC(O)CNC(Cc1ccccc1)C(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-[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(9),7,14,16-pentaen-2-yn-10-one?
The InChIKey is LOMOEDGSZWGRGY-UHFFFAOYSA-N. 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/h4,6-8,11-12,14,17-19,21-24,26,28,30-31,34-35,44,47,52,55-57,59-60H,3,5,10,15-16,20,25,27,29,32-33,53-54H2,1-2H3.
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(9),7,14,16-pentaen-2-yn-10-one?
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(9),7,14,16-pentaen-2-yn-10-one has a molecular weight of 837.07 g/mol, XLogP of 7.72, 20 rotatable bonds, 7 hydrogen bond donors, and 9 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(9),7,14,16-pentaen-2-yn-10-one is sourced from PubChem (CID 162794072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).