1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone

C27H26BrN3O3 — CID 22004641

About 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone

1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone (PubChem CID 22004641) has the molecular formula C27H26BrN3O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone
• PubChem CID: 22004641
• Molecular Formula: C27H26BrN3O3
• Molecular Weight: 520.43 g/mol
• Exact Mass: 519.12
• IUPAC Name: 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone
• SMILES: Cc1cc(O)c2c(c1)CCc1cc(Br)cnc1C2=C1CC[N+]([O-])(C(=O)Cc2ccncc2)CC1
• InChI: InChI=1S/C27H26BrN3O3/c1-17-12-20-2-3-21-15-22(28)16-30-27(21)26(25(20)23(32)13-17)19-6-10-31(34,11-7-19)24(33)14-18-4-8-29-9-5-18/h4-5,8-9,12-13,15-16,32H,2-3,6-7,10-11,14H2,1H3/b26-19-
• InChIKey: GULIHLXGCSQJEP-XHPQRKPJSA-N
• XLogP: 5.03
• TPSA: 86.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone?

The IUPAC name of 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone (CID 22004641) is 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone.

What is the SMILES notation for 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone?

The canonical SMILES for 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone is Cc1cc(O)c2c(c1)CCc1cc(Br)cnc1C2=C1CC[N+]([O-])(C(=O)Cc2ccncc2)CC1.

What is the InChIKey of 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone?

The InChIKey is GULIHLXGCSQJEP-XHPQRKPJSA-N. The full InChI is InChI=1S/C27H26BrN3O3/c1-17-12-20-2-3-21-15-22(28)16-30-27(21)26(25(20)23(32)13-17)19-6-10-31(34,11-7-19)24(33)14-18-4-8-29-9-5-18/h4-5,8-9,12-13,15-16,32H,2-3,6-7,10-11,14H2,1H3/b26-19-.

What are the key properties of 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone?

1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 520.43 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-bromo-15-hydroxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 22004641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).