(15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H21N2O4- — CID 163121576

IUPAC(15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3N([O-])O)C(=O)[C@H]12
InChIInChI=1S/C26H21N2O4/c1-2-26-17-11-5-3-9-15(17)21(16-10-4-6-12-18(16)26)22-23(26)25(30)27(24(22)29)19-13-7-8-14-20(19)28(31)32/h3-14,21-23,31H,2H2,1H3/q-1/t21?,22-,23+,26?/m1/s1
InChIKeyWKIVYUHYDWYDEN-VUUXHMSQSA-N
MW425.46 g/mol
LogP4.34
Rot. Bonds3

About (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 163121576) has the molecular formula C26H21N2O4- and a molecular weight of 425.46 g/mol. Its IUPAC name is (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID163121576
Molecular FormulaC26H21N2O4-
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC Name(15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3N([O-])O)C(=O)[C@H]12
InChIInChI=1S/C26H21N2O4/c1-2-26-17-11-5-3-9-15(17)21(16-10-4-6-12-18(16)26)22-23(26)25(30)27(24(22)29)19-13-7-8-14-20(19)28(31)32/h3-14,21-23,31H,2H2,1H3/q-1/t21?,22-,23+,26?/m1/s1
InChIKeyWKIVYUHYDWYDEN-VUUXHMSQSA-N
XLogP4.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(15R,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163150619
(15S,19S)-1-acetyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163138157
(15R,19R)-1-acetyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163138153
(15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 163182983
1-ethyl-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163155930
1-ethyl-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2836802
(15R,19R)-17-(2-ethoxyphenyl)-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163169870
(19R)-1-ethyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163142683
4-[(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 163174238
(15S,19R)-1-(hydroxymethyl)-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7375174
1-ethyl-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 71675725
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

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 163121576) is (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3N([O-])O)C(=O)[C@H]12.
What is the InChIKey of (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is WKIVYUHYDWYDEN-VUUXHMSQSA-N. The full InChI is InChI=1S/C26H21N2O4/c1-2-26-17-11-5-3-9-15(17)21(16-10-4-6-12-18(16)26)22-23(26)25(30)27(24(22)29)19-13-7-8-14-20(19)28(31)32/h3-14,21-23,31H,2H2,1H3/q-1/t21?,22-,23+,26?/m1/s1.
What are the key properties of (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 425.46 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-1-ethyl-17-[2-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 163121576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).