N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide

C23H24N4O5 — CID 163137391

IUPACN-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([NH+]([O-])O)c3)N2C(=O)CN1CCCO
InChIInChI=1S/C23H24N4O5/c28-10-4-9-25-13-20(29)26-19(23(25)30)12-17-16-7-1-2-8-18(16)24-21(17)22(26)14-5-3-6-15(11-14)27(31)32/h1-3,5-8,11,19,22,24,27-28,31H,4,9-10,12-13H2/t19-,22?/m0/s1
InChIKeyIMEUKKQLPLKKJS-YDNXMHBPSA-N
MW436.47 g/mol
LogP0.64
Rot. Bonds5

About N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide

N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide (PubChem CID 163137391) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
PubChem CID163137391
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC NameN-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([NH+]([O-])O)c3)N2C(=O)CN1CCCO
InChIInChI=1S/C23H24N4O5/c28-10-4-9-25-13-20(29)26-19(23(25)30)12-17-16-7-1-2-8-18(16)24-21(17)22(26)14-5-3-6-15(11-14)27(31)32/h1-3,5-8,11,19,22,24,27-28,31H,4,9-10,12-13H2/t19-,22?/m0/s1
InChIKeyIMEUKKQLPLKKJS-YDNXMHBPSA-N
XLogP0.64
TPSA124.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[(8S)-6-(2-hydroxyethyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
CID 163151601
3-[(8S)-6-(3-ethoxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163122840
3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163148699
N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide
CID 163161062
N-hydroxy-3-[6-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
CID 163181954
4-[(8S)-4,7-dioxo-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163131290
2-(3,4-dimethoxyphenyl)-6-(3-hydroxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803014
(8R)-6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44714867
(8S)-6-butyl-2-[3-[hydroxy(oxido)amino]phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163175501
6-(3-hydroxypropyl)-2-(2-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3775956
(8R)-6-pentyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639246
(8R)-6-hexyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639217

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide (CID 163137391) is N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide is O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([NH+]([O-])O)c3)N2C(=O)CN1CCCO.
What is the InChIKey of N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide?
The InChIKey is IMEUKKQLPLKKJS-YDNXMHBPSA-N. The full InChI is InChI=1S/C23H24N4O5/c28-10-4-9-25-13-20(29)26-19(23(25)30)12-17-16-7-1-2-8-18(16)24-21(17)22(26)14-5-3-6-15(11-14)27(31)32/h1-3,5-8,11,19,22,24,27-28,31H,4,9-10,12-13H2/t19-,22?/m0/s1.
What are the key properties of N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide?
N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide has a molecular weight of 436.47 g/mol, XLogP of 0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide is sourced from PubChem (CID 163137391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).