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

C25H24N2O2 — CID 11897814

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

(2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (PubChem CID 11897814) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.

Molecular Properties

• Compound Name: (2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
• PubChem CID: 11897814
• Molecular Formula: C25H24N2O2
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.18
• IUPAC Name: (2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
• SMILES: Cc1cc2c3c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N3C[C@H]1CC=C[C@H]21
• InChI: InChI=1S/C25H24N2O2/c1-15-11-22-19-8-3-6-17(19)14-26-24(16-5-2-7-18(13-16)27(28)29)21-10-4-9-20(21)23(12-15)25(22)26/h2-5,7-9,11-13,17,19-21,24H,6,10,14H2,1H3/t17-,19+,20-,21-,24+/m1/s1
• InChIKey: VQOBDUXIBFXMEA-KFGLOJPWSA-N
• XLogP: 5.80
• TPSA: 46.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	5.80
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,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

The IUPAC name of (2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (CID 11897814) is (2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-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,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

The canonical SMILES for (2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is Cc1cc2c3c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N3C[C@H]1CC=C[C@H]21.

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

The InChIKey is VQOBDUXIBFXMEA-KFGLOJPWSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-15-11-22-19-8-3-6-17(19)14-26-24(16-5-2-7-18(13-16)27(28)29)21-10-4-9-20(21)23(12-15)25(22)26/h2-5,7-9,11-13,17,19-21,24H,6,10,14H2,1H3/t17-,19+,20-,21-,24+/m1/s1.

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

(2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene has a molecular weight of 384.48 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is sourced from PubChem (CID 11897814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).