1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone

C26H23ClN4O3 — CID 18715176

About 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone

1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 18715176) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
• PubChem CID: 18715176
• Molecular Formula: C26H23ClN4O3
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.15
• IUPAC Name: 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
• SMILES: O=C(Cc1ccncc1)N1CCC(=C2c3cc([N+](=O)[O-])c(Cl)cc3CCc3cccnc32)CC1
• InChI: InChI=1S/C26H23ClN4O3/c27-22-15-20-4-3-19-2-1-9-29-26(19)25(21(20)16-23(22)31(33)34)18-7-12-30(13-8-18)24(32)14-17-5-10-28-11-6-17/h1-2,5-6,9-11,15-16H,3-4,7-8,12-14H2
• InChIKey: POBURMVLMGQNMU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 89.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?

The IUPAC name of 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (CID 18715176) is 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.

What is the SMILES notation for 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?

The canonical SMILES for 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CCC(=C2c3cc([N+](=O)[O-])c(Cl)cc3CCc3cccnc32)CC1.

What is the InChIKey of 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?

The InChIKey is POBURMVLMGQNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c27-22-15-20-4-3-19-2-1-9-29-26(19)25(21(20)16-23(22)31(33)34)18-7-12-30(13-8-18)24(32)14-17-5-10-28-11-6-17/h1-2,5-6,9-11,15-16H,3-4,7-8,12-14H2.

What are the key properties of 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?

1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 474.95 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 18715176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).