(1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione

C31H21N3O4 — CID 124907471

About (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione

(1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione (PubChem CID 124907471) has the molecular formula C31H21N3O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione.

Molecular Properties

• Compound Name: (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione
• PubChem CID: 124907471
• Molecular Formula: C31H21N3O4
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.15
• IUPAC Name: (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione
• SMILES: O=C1[C@@H]2[C@H]3c4ccc(cc4)[C@@](/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C31H21N3O4/c35-29-27-26-19-14-16-20(17-15-19)31(23-11-5-4-10-22(23)26,18-32-21-8-2-1-3-9-21)28(27)30(36)33(29)24-12-6-7-13-25(24)34(37)38/h1-18,26-28H/b32-18+/t26-,27+,28-,31-/m0/s1
• InChIKey: ARGBQGWTCNVBIQ-PUMAVZQZSA-N
• XLogP: 5.55
• TPSA: 92.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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'}

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione?

The IUPAC name of (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione (CID 124907471) is (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione.

What is the SMILES notation for (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione?

The canonical SMILES for (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione is O=C1[C@@H]2[C@H]3c4ccc(cc4)[C@@](/C=N/c4ccccc4)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-].

What is the InChIKey of (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione?

The InChIKey is ARGBQGWTCNVBIQ-PUMAVZQZSA-N. The full InChI is InChI=1S/C31H21N3O4/c35-29-27-26-19-14-16-20(17-15-19)31(23-11-5-4-10-22(23)26,18-32-21-8-2-1-3-9-21)28(27)30(36)33(29)24-12-6-7-13-25(24)34(37)38/h1-18,26-28H/b32-18+/t26-,27+,28-,31-/m0/s1.

What are the key properties of (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione?

(1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione has a molecular weight of 499.53 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8S,9R,13R)-11-(2-nitrophenyl)-1-(phenyliminomethyl)-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione is sourced from PubChem (CID 124907471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).