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

C28H26N4O4 — CID 163181954

IUPACN-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
SMILESCc1ccc(CN2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3cccc([NH+]([O-])O)c3)C2=O)cc1
InChIInChI=1S/C28H26N4O4/c1-17-9-11-18(12-10-17)15-30-16-25(33)31-24(28(30)34)14-22-21-7-2-3-8-23(21)29-26(22)27(31)19-5-4-6-20(13-19)32(35)36/h2-13,24,27,29,32,35H,14-16H2,1H3
InChIKeyZLNHZXFOGHNNLS-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.76
Rot. Bonds4

About 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

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 (PubChem CID 163181954) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID163181954
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC NameN-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
SMILESCc1ccc(CN2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3cccc([NH+]([O-])O)c3)C2=O)cc1
InChIInChI=1S/C28H26N4O4/c1-17-9-11-18(12-10-17)15-30-16-25(33)31-24(28(30)34)14-22-21-7-2-3-8-23(21)29-26(22)27(31)19-5-4-6-20(13-19)32(35)36/h2-13,24,27,29,32,35H,14-16H2,1H3
InChIKeyZLNHZXFOGHNNLS-UHFFFAOYSA-N
XLogP2.76
TPSA104.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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-[(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
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
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
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
(8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44667790
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-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3555349
6-(furan-2-ylmethyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3839249
2-(4-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803518
2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3662327
(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CN2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3cccc([NH+]([O-])O)c3)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is ZLNHZXFOGHNNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-17-9-11-18(12-10-17)15-30-16-25(33)31-24(28(30)34)14-22-21-7-2-3-8-23(21)29-26(22)27(31)19-5-4-6-20(13-19)32(35)36/h2-13,24,27,29,32,35H,14-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 482.54 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163181954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).