[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone

C26H22ClN3O3 — CID 163956633

About [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone

[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 163956633) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone
• PubChem CID: 163956633
• Molecular Formula: C26H22ClN3O3
• Molecular Weight: 459.93 g/mol
• Exact Mass: 459.13
• IUPAC Name: [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
• InChI: InChI=1S/C26H22ClN3O3/c27-21-7-10-23-20(16-21)4-3-18-2-1-13-28-25(18)24(23)17-11-14-29(15-12-17)26(31)19-5-8-22(9-6-19)30(32)33/h1-2,5-10,13,16H,3-4,11-12,14-15H2
• InChIKey: SDXUMOMFBBBSNQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 76.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.93
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone (CID 163956633) is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone.

What is the SMILES notation for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone?

The canonical SMILES for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.

What is the InChIKey of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone?

The InChIKey is SDXUMOMFBBBSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c27-21-7-10-23-20(16-21)4-3-18-2-1-13-28-25(18)24(23)17-11-14-29(15-12-17)26(31)19-5-8-22(9-6-19)30(32)33/h1-2,5-10,13,16H,3-4,11-12,14-15H2.

What are the key properties of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone?

[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 459.93 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 163956633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).