5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate

C43H54N8O6 — CID 172964546

IUPAC5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate
SMILESC/C(N)=N/O.COC(=O)COC1C[C@@H]2CCCN3CCc4c(n1c1ccccc41)[C@@H]23.Cc1noc(COC2C[C@@H]3CCCN4CCc5c(n2c2ccccc52)[C@@H]34)n1
InChIInChI=1S/C21H24N4O2.C20H24N2O3.C2H6N2O/c1-13-22-18(27-23-13)12-26-19-11-14-5-4-9-24-10-8-16-15-6-2-3-7-17(15)25(19)21(16)20(14)24;1-24-18(23)12-25-17-11-13-5-4-9-21-10-8-15-14-6-2-3-7-16(14)22(17)20(15)19(13)21;1-2(3)4-5/h2-3,6-7,14,19-20H,4-5,8-12H2,1H3;2-3,6-7,13,17,19H,4-5,8-12H2,1H3;5H,1H3,(H2,3,4)/t14-,19?,20+;13-,17?,19+;/m00./s1
InChIKeyWXXHIGNGGMFTNN-BLONZXFISA-N
MW778.96 g/mol
LogP6.56
Rot. Bonds6

About 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate

5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate (PubChem CID 172964546) has the molecular formula C43H54N8O6 and a molecular weight of 778.96 g/mol. Its IUPAC name is 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate.

Molecular Properties

Compound Name5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate
PubChem CID172964546
Molecular FormulaC43H54N8O6
Molecular Weight778.96 g/mol
Exact Mass778.42
IUPAC Name5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate
SMILESC/C(N)=N/O.COC(=O)COC1C[C@@H]2CCCN3CCc4c(n1c1ccccc41)[C@@H]23.Cc1noc(COC2C[C@@H]3CCCN4CCc5c(n2c2ccccc52)[C@@H]34)n1
InChIInChI=1S/C21H24N4O2.C20H24N2O3.C2H6N2O/c1-13-22-18(27-23-13)12-26-19-11-14-5-4-9-24-10-8-16-15-6-2-3-7-17(15)25(19)21(16)20(14)24;1-24-18(23)12-25-17-11-13-5-4-9-21-10-8-15-14-6-2-3-7-16(14)22(17)20(15)19(13)21;1-2(3)4-5/h2-3,6-7,14,19-20H,4-5,8-12H2,1H3;2-3,6-7,13,17,19H,4-5,8-12H2,1H3;5H,1H3,(H2,3,4)/t14-,19?,20+;13-,17?,19+;/m00./s1
InChIKeyWXXHIGNGGMFTNN-BLONZXFISA-N
XLogP6.56
TPSA158.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate?
The IUPAC name of 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate (CID 172964546) is 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate.
What is the SMILES notation for 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate?
The canonical SMILES for 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate is C/C(N)=N/O.COC(=O)COC1C[C@@H]2CCCN3CCc4c(n1c1ccccc41)[C@@H]23.Cc1noc(COC2C[C@@H]3CCCN4CCc5c(n2c2ccccc52)[C@@H]34)n1.
What is the InChIKey of 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate?
The InChIKey is WXXHIGNGGMFTNN-BLONZXFISA-N. The full InChI is InChI=1S/C21H24N4O2.C20H24N2O3.C2H6N2O/c1-13-22-18(27-23-13)12-26-19-11-14-5-4-9-24-10-8-16-15-6-2-3-7-17(15)25(19)21(16)20(14)24;1-24-18(23)12-25-17-11-13-5-4-9-21-10-8-15-14-6-2-3-7-16(14)22(17)20(15)19(13)21;1-2(3)4-5/h2-3,6-7,14,19-20H,4-5,8-12H2,1H3;2-3,6-7,13,17,19H,4-5,8-12H2,1H3;5H,1H3,(H2,3,4)/t14-,19?,20+;13-,17?,19+;/m00./s1.
What are the key properties of 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate?
5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate has a molecular weight of 778.96 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate is sourced from PubChem (CID 172964546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).