(1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione

C28H25N3O3+2 — CID 162302784

IUPAC(1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione
SMILESO=C1C[N+]2=C(c3ccccc3)c3ccccc3N3C(=O)[C@H]4CCC[N@+]4(Cc4ccccc4)[C@@]32O1
InChIInChI=1S/C28H25N3O3/c32-25-18-29-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)30-27(33)24-16-9-17-31(24,28(29,30)34-25)19-20-10-3-1-4-11-20/h1-8,10-15,24H,9,16-19H2/q+2/t24-,28+,31-/m1/s1
InChIKeySPCFEQYPGLDAFS-YIHZDXAJSA-N
MW451.53 g/mol
LogP3.24
Rot. Bonds3

About (1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione

(1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione (PubChem CID 162302784) has the molecular formula C28H25N3O3+2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione.

Molecular Properties

Compound Name(1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione
PubChem CID162302784
Molecular FormulaC28H25N3O3+2
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name(1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione
SMILESO=C1C[N+]2=C(c3ccccc3)c3ccccc3N3C(=O)[C@H]4CCC[N@+]4(Cc4ccccc4)[C@@]32O1
InChIInChI=1S/C28H25N3O3/c32-25-18-29-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)30-27(33)24-16-9-17-31(24,28(29,30)34-25)19-20-10-3-1-4-11-20/h1-8,10-15,24H,9,16-19H2/q+2/t24-,28+,31-/m1/s1
InChIKeySPCFEQYPGLDAFS-YIHZDXAJSA-N
XLogP3.24
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione?
The IUPAC name of (1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione (CID 162302784) is (1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione.
What is the SMILES notation for (1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione?
The canonical SMILES for (1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione is O=C1C[N+]2=C(c3ccccc3)c3ccccc3N3C(=O)[C@H]4CCC[N@+]4(Cc4ccccc4)[C@@]32O1.
What is the InChIKey of (1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione?
The InChIKey is SPCFEQYPGLDAFS-YIHZDXAJSA-N. The full InChI is InChI=1S/C28H25N3O3/c32-25-18-29-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)30-27(33)24-16-9-17-31(24,28(29,30)34-25)19-20-10-3-1-4-11-20/h1-8,10-15,24H,9,16-19H2/q+2/t24-,28+,31-/m1/s1.
What are the key properties of (1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione?
(1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione has a molecular weight of 451.53 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,19R)-19-benzyl-6-phenyl-2-oxa-13-aza-5,19-diazoniapentacyclo[11.6.0.01,5.07,12.015,19]nonadeca-5,7,9,11-tetraene-3,14-dione is sourced from PubChem (CID 162302784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).