1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

C25H23BrCl2N4O2 — CID 10626729

IUPAC1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
SMILESO=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1
InChIInChI=1S/C25H23BrCl2N4O2/c26-19-12-18-2-1-17-13-20(27)14-21(28)23(17)25(24(18)29-15-19)31-9-7-30(8-10-31)22(33)11-16-3-5-32(34)6-4-16/h3-6,12-15,25H,1-2,7-11H2/t25-/m1/s1
InChIKeyTVUZXHJCUAQECC-RUZDIDTESA-N
MW562.30 g/mol
LogP4.36
Rot. Bonds3

About 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone (PubChem CID 10626729) has the molecular formula C25H23BrCl2N4O2 and a molecular weight of 562.30 g/mol. Its IUPAC name is 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
PubChem CID10626729
Molecular FormulaC25H23BrCl2N4O2
Molecular Weight562.30 g/mol
Exact Mass560.04
IUPAC Name1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
SMILESO=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1
InChIInChI=1S/C25H23BrCl2N4O2/c26-19-12-18-2-1-17-13-20(27)14-21(28)23(17)25(24(18)29-15-19)31-9-7-30(8-10-31)22(33)11-16-3-5-32(34)6-4-16/h3-6,12-15,25H,1-2,7-11H2/t25-/m1/s1
InChIKeyTVUZXHJCUAQECC-RUZDIDTESA-N
XLogP4.36
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The IUPAC name of 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone (CID 10626729) is 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The canonical SMILES for 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone is O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1.
What is the InChIKey of 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The InChIKey is TVUZXHJCUAQECC-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23BrCl2N4O2/c26-19-12-18-2-1-17-13-20(27)14-21(28)23(17)25(24(18)29-15-19)31-9-7-30(8-10-31)22(33)11-16-3-5-32(34)6-4-16/h3-6,12-15,25H,1-2,7-11H2/t25-/m1/s1.
What are the key properties of 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone has a molecular weight of 562.30 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 10626729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).