(2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene

C28H24N2O2 — CID 11891206

About (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene

(2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene (PubChem CID 11891206) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene.

Molecular Properties

• Compound Name: (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
• PubChem CID: 11891206
• Molecular Formula: C28H24N2O2
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.18
• IUPAC Name: (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
• SMILES: O=[N+]([O-])c1cccc([C@H]2[C@@H]3CC=C[C@H]3c3c4c(cc5ccccc35)[C@H]3C=CC[C@@H]3CN42)c1
• InChI: InChI=1S/C28H24N2O2/c31-30(32)20-9-3-7-18(14-20)27-24-13-5-12-23(24)26-22-10-2-1-6-17(22)15-25-21-11-4-8-19(21)16-29(27)28(25)26/h1-7,9-12,14-15,19,21,23-24,27H,8,13,16H2/t19-,21+,23-,24-,27+/m1/s1
• InChIKey: OSXPNPRPAJYLGH-IRWGICDTSA-N
• XLogP: 6.64
• TPSA: 46.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	6.64
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 (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene?

The IUPAC name of (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene (CID 11891206) is (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene.

What is the SMILES notation for (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene?

The canonical SMILES for (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene is O=[N+]([O-])c1cccc([C@H]2[C@@H]3CC=C[C@H]3c3c4c(cc5ccccc35)[C@H]3C=CC[C@@H]3CN42)c1.

What is the InChIKey of (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene?

The InChIKey is OSXPNPRPAJYLGH-IRWGICDTSA-N. The full InChI is InChI=1S/C28H24N2O2/c31-30(32)20-9-3-7-18(14-20)27-24-13-5-12-23(24)26-22-10-2-1-6-17(22)15-25-21-11-4-8-19(21)16-29(27)28(25)26/h1-7,9-12,14-15,19,21,23-24,27H,8,13,16H2/t19-,21+,23-,24-,27+/m1/s1.

What are the key properties of (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene?

(2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene has a molecular weight of 420.51 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene is sourced from PubChem (CID 11891206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).