(15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C25H16I2N2O3 — CID 137170309

IUPAC(15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1cc(I)cc(I)c1O
InChIInChI=1S/C25H16I2N2O3/c26-13-9-12(23(30)18(27)10-13)11-28-29-24(31)21-19-14-5-1-2-6-15(14)20(22(21)25(29)32)17-8-4-3-7-16(17)19/h1-11,19-22,30H/b28-11-/t19?,20?,21-,22-/m1/s1
InChIKeyHLOGUMGOQAEFGM-VIFJEZQQSA-N
MW646.22 g/mol
LogP4.83
Rot. Bonds2

About (15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 137170309) has the molecular formula C25H16I2N2O3 and a molecular weight of 646.22 g/mol. Its IUPAC name is (15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-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)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID137170309
Molecular FormulaC25H16I2N2O3
Molecular Weight646.22 g/mol
Exact Mass645.93
IUPAC Name(15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1cc(I)cc(I)c1O
InChIInChI=1S/C25H16I2N2O3/c26-13-9-12(23(30)18(27)10-13)11-28-29-24(31)21-19-14-5-1-2-6-15(14)20(22(21)25(29)32)17-8-4-3-7-16(17)19/h1-11,19-22,30H/b28-11-/t19?,20?,21-,22-/m1/s1
InChIKeyHLOGUMGOQAEFGM-VIFJEZQQSA-N
XLogP4.83
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.22
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-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

(1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137138030
(15R,19R)-17-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137073127
(15R,19R)-17-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
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(15S,19S)-17-[(Z)-1H-indol-3-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137126786
(15R,19R)-17-[(Z)-1H-indol-3-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137126785
(15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126150723
(15R,19R)-17-[(Z)-1H-pyrrol-2-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
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(1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
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CID 5342439
(15S,19S)-17-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126048364
(15S,19R)-17-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126048363
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CID 136678691

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-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)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 137170309) is (15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-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)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-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)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1cc(I)cc(I)c1O.
What is the InChIKey of (15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-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 HLOGUMGOQAEFGM-VIFJEZQQSA-N. The full InChI is InChI=1S/C25H16I2N2O3/c26-13-9-12(23(30)18(27)10-13)11-28-29-24(31)21-19-14-5-1-2-6-15(14)20(22(21)25(29)32)17-8-4-3-7-16(17)19/h1-11,19-22,30H/b28-11-/t19?,20?,21-,22-/m1/s1.
What are the key properties of (15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-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 646.22 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-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 137170309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).