(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

C25H17N3O5 — CID 137076735

IUPAC(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
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C25H17N3O5/c29-19-10-9-14(28(32)33)11-13(19)12-26-27-24(30)22-20-15-5-1-2-6-16(15)21(23(22)25(27)31)18-8-4-3-7-17(18)20/h1-12,20-23,29H/b26-12-/t20?,21?,22-,23-/m1/s1
InChIKeyJFMNITHTRWYMMQ-UFWRFDFGSA-N
MW439.43 g/mol
LogP3.53
Rot. Bonds3

About (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

(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 (PubChem CID 137076735) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137076735
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC Name(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
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C25H17N3O5/c29-19-10-9-14(28(32)33)11-13(19)12-26-27-24(30)22-20-15-5-1-2-6-16(15)21(23(22)25(27)31)18-8-4-3-7-17(18)20/h1-12,20-23,29H/b26-12-/t20?,21?,22-,23-/m1/s1
InChIKeyJFMNITHTRWYMMQ-UFWRFDFGSA-N
XLogP3.53
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820336
(1R,2S,6S,7S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135881389
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097464
(1R,2S,6R,7R,8R,10S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818015
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097461
(1R,2R,6R,7R,8S,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818017
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097462
(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
(15S,19R)-17-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-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 124558761
(15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-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 126093893
(5E)-5-benzylidene-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120217
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 137076735) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (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?
The InChIKey is JFMNITHTRWYMMQ-UFWRFDFGSA-N. The full InChI is InChI=1S/C25H17N3O5/c29-19-10-9-14(28(32)33)11-13(19)12-26-27-24(30)22-20-15-5-1-2-6-16(15)21(23(22)25(27)31)18-8-4-3-7-17(18)20/h1-12,20-23,29H/b26-12-/t20?,21?,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137076735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).