3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide

C26H22N2O4 — CID 163142665

IUPAC3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
SMILESCCc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3cccc([NH+]([O-])O)c3)C(=O)[C@H]12
InChIInChI=1S/C26H22N2O4/c1-2-14-10-11-19-20(12-14)22-18-9-4-3-8-17(18)21(19)23-24(22)26(30)27(25(23)29)15-6-5-7-16(13-15)28(31)32/h3-13,21-24,28,31H,2H2,1H3/t21-,22-,23-,24+/m0/s1
InChIKeyKIZZLYPFFRAVNN-NEWJYFPISA-N
MW426.47 g/mol
LogP3.05
Rot. Bonds3

About 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide

3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163142665) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
PubChem CID163142665
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
SMILESCCc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3cccc([NH+]([O-])O)c3)C(=O)[C@H]12
InChIInChI=1S/C26H22N2O4/c1-2-14-10-11-19-20(12-14)22-18-9-4-3-8-17(18)21(19)23-24(22)26(30)27(25(23)29)15-6-5-7-16(13-15)28(31)32/h3-13,21-24,28,31H,2H2,1H3/t21-,22-,23-,24+/m0/s1
InChIKeyKIZZLYPFFRAVNN-NEWJYFPISA-N
XLogP3.05
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide with MolForge

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Related Compounds

3-[(1R,8R,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
CID 163142667
3-[(15S,19R)-1-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide
CID 163155935
3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide
CID 163136357
(15R,19S)-17-(3-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1102499
3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 3274083
methyl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1217339
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659
[3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1367697
(1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163155693
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate
CID 4559755
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
N-hydroxy-3-[(2S,6S,8R,12S)-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-3,5,9,11-tetraoxo-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzeneamine oxide
CID 163122514

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide (CID 163142665) is 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide is CCc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3cccc([NH+]([O-])O)c3)C(=O)[C@H]12.
What is the InChIKey of 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is KIZZLYPFFRAVNN-NEWJYFPISA-N. The full InChI is InChI=1S/C26H22N2O4/c1-2-14-10-11-19-20(12-14)22-18-9-4-3-8-17(18)21(19)23-24(22)26(30)27(25(23)29)15-6-5-7-16(13-15)28(31)32/h3-13,21-24,28,31H,2H2,1H3/t21-,22-,23-,24+/m0/s1.
What are the key properties of 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide?
3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 426.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,8S,15R,19S)-4-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163142665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).