(2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

C24H22N2O2 — CID 124721842

About (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

(2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (PubChem CID 124721842) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.

Molecular Properties

• Compound Name: (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
• PubChem CID: 124721842
• Molecular Formula: C24H22N2O2
• Molecular Weight: 370.45 g/mol
• Exact Mass: 370.17
• IUPAC Name: (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
• SMILES: O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N3C[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C24H22N2O2/c27-26(28)17-12-21-18-9-4-8-16(18)14-25-23(15-6-2-1-3-7-15)20-11-5-10-19(20)22(13-17)24(21)25/h1-7,9-10,12-13,16,18-20,23H,8,11,14H2/t16-,18+,19+,20-,23-/m0/s1
• InChIKey: NZIKPNVRKKMIOU-JMQPUURYSA-N
• XLogP: 5.49
• TPSA: 46.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.45
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

The IUPAC name of (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (CID 124721842) is (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.

What is the SMILES notation for (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

The canonical SMILES for (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N3C[C@@H]1CC=C[C@@H]21.

What is the InChIKey of (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

The InChIKey is NZIKPNVRKKMIOU-JMQPUURYSA-N. The full InChI is InChI=1S/C24H22N2O2/c27-26(28)17-12-21-18-9-4-8-16(18)14-25-23(15-6-2-1-3-7-15)20-11-5-10-19(20)22(13-17)24(21)25/h1-7,9-10,12-13,16,18-20,23H,8,11,14H2/t16-,18+,19+,20-,23-/m0/s1.

What are the key properties of (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

(2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene has a molecular weight of 370.45 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is sourced from PubChem (CID 124721842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).