(15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C32H25N3O2 — CID 126183355

IUPAC(15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N\Nc5ccccc5)(c5ccccc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C32H25N3O2/c1-20-15-17-22(18-16-20)35-30(36)28-27-23-11-5-7-13-25(23)32(29(28)31(35)37,26-14-8-6-12-24(26)27)19-33-34-21-9-3-2-4-10-21/h2-19,27-29,34H,1H3/b33-19-/t27?,28-,29+,32?/m1/s1
InChIKeyCKTONNIZHHXOJU-VNZBKBETSA-N
MW483.57 g/mol
LogP5.64
Rot. Bonds4

About (15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-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-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126183355) has the molecular formula C32H25N3O2 and a molecular weight of 483.57 g/mol. Its IUPAC name is (15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-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-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID126183355
Molecular FormulaC32H25N3O2
Molecular Weight483.57 g/mol
Exact Mass483.19
IUPAC Name(15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N\Nc5ccccc5)(c5ccccc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C32H25N3O2/c1-20-15-17-22(18-16-20)35-30(36)28-27-23-11-5-7-13-25(23)32(29(28)31(35)37,26-14-8-6-12-24(26)27)19-33-34-21-9-3-2-4-10-21/h2-19,27-29,34H,1H3/b33-19-/t27?,28-,29+,32?/m1/s1
InChIKeyCKTONNIZHHXOJU-VNZBKBETSA-N
XLogP5.64
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-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-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126183355) is (15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-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-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-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-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N\Nc5ccccc5)(c5ccccc54)[C@@H]3C2=O)cc1.
What is the InChIKey of (15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-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 CKTONNIZHHXOJU-VNZBKBETSA-N. The full InChI is InChI=1S/C32H25N3O2/c1-20-15-17-22(18-16-20)35-30(36)28-27-23-11-5-7-13-25(23)32(29(28)31(35)37,26-14-8-6-12-24(26)27)19-33-34-21-9-3-2-4-10-21/h2-19,27-29,34H,1H3/b33-19-/t27?,28-,29+,32?/m1/s1.
What are the key properties of (15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-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-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-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 483.57 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-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 126183355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).