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

C30H24N4O8 — CID 163122514

IUPACN-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
SMILESO=C1[C@@H]2C3C=CC(c4ccccc4)([C@H]2C(=O)N1c1cccc([NH+]([O-])O)c1)[C@H]1C(=O)N(c2cccc([NH+]([O-])O)c2)C(=O)[C@@H]31
InChIInChI=1S/C30H24N4O8/c35-26-22-21-12-13-30(16-6-2-1-3-7-16,24(22)28(37)31(26)17-8-4-10-19(14-17)33(39)40)25-23(21)27(36)32(29(25)38)18-9-5-11-20(15-18)34(41)42/h1-15,21-25,33-34,39,41H/t21?,22-,23+,24-,25-,30?/m1/s1
InChIKeyBZYURGYCNORTEK-JUPWTUDRSA-N
MW568.54 g/mol
LogP0.54
Rot. Bonds5

About 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

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 (PubChem CID 163122514) has the molecular formula C30H24N4O8 and a molecular weight of 568.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID163122514
Molecular FormulaC30H24N4O8
Molecular Weight568.54 g/mol
Exact Mass568.16
IUPAC NameN-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
SMILESO=C1[C@@H]2C3C=CC(c4ccccc4)([C@H]2C(=O)N1c1cccc([NH+]([O-])O)c1)[C@H]1C(=O)N(c2cccc([NH+]([O-])O)c2)C(=O)[C@@H]31
InChIInChI=1S/C30H24N4O8/c35-26-22-21-12-13-30(16-6-2-1-3-7-16,24(22)28(37)31(26)17-8-4-10-19(14-17)33(39)40)25-23(21)27(36)32(29(25)38)18-9-5-11-20(15-18)34(41)42/h1-15,21-25,33-34,39,41H/t21?,22-,23+,24-,25-,30?/m1/s1
InChIKeyBZYURGYCNORTEK-JUPWTUDRSA-N
XLogP0.54
TPSA170.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 124766453
N-hydroxy-2-[10-[2-[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 163174534
(2R,6S,8R,12S)-4,10-bis(3-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 95241365
(2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 11946732
(2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 99719412
(2R,6R,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 124766623
(2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 163121815
(6R,8S,12S)-4,10-bis(4-butoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162811627
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1[C@@H]2C3C=CC(c4ccccc4)([C@H]2C(=O)N1c1cccc([NH+]([O-])O)c1)[C@H]1C(=O)N(c2cccc([NH+]([O-])O)c2)C(=O)[C@@H]31.
What is the InChIKey of 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?
The InChIKey is BZYURGYCNORTEK-JUPWTUDRSA-N. The full InChI is InChI=1S/C30H24N4O8/c35-26-22-21-12-13-30(16-6-2-1-3-7-16,24(22)28(37)31(26)17-8-4-10-19(14-17)33(39)40)25-23(21)27(36)32(29(25)38)18-9-5-11-20(15-18)34(41)42/h1-15,21-25,33-34,39,41H/t21?,22-,23+,24-,25-,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 568.54 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163122514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).