1-[4-[(2S)-6,12-dibromo-13-chloro-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

C25H23Br2ClN4O2 — CID 10507892

IUPAC1-[4-[(2S)-6,12-dibromo-13-chloro-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]2c3ccc(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C25H23Br2ClN4O2/c26-18-14-17-1-2-19-20(3-4-21(28)23(19)27)25(24(17)29-15-18)31-11-9-30(10-12-31)22(33)13-16-5-7-32(34)8-6-16/h3-8,14-15,25H,1-2,9-13H2/t25-/m0/s1
InChIKeyHRHHNNZCUHMMDC-VWLOTQADSA-N
MW606.75 g/mol
LogP4.47
Rot. Bonds3

About 1-[4-[(2S)-6,12-dibromo-13-chloro-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-[(2S)-6,12-dibromo-13-chloro-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 10507892) has the molecular formula C25H23Br2ClN4O2 and a molecular weight of 606.75 g/mol. Its IUPAC name is 1-[4-[(2S)-6,12-dibromo-13-chloro-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-[(2S)-6,12-dibromo-13-chloro-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 CID10507892
Molecular FormulaC25H23Br2ClN4O2
Molecular Weight606.75 g/mol
Exact Mass603.99
IUPAC Name1-[4-[(2S)-6,12-dibromo-13-chloro-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]2c3ccc(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C25H23Br2ClN4O2/c26-18-14-17-1-2-19-20(3-4-21(28)23(19)27)25(24(17)29-15-18)31-11-9-30(10-12-31)22(33)13-16-5-7-32(34)8-6-16/h3-8,14-15,25H,1-2,9-13H2/t25-/m0/s1
InChIKeyHRHHNNZCUHMMDC-VWLOTQADSA-N
XLogP4.47
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.75
LogP ≤ 54.47
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-[(2S)-6,12-dibromo-13-chloro-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-6,12-dibromo-13-chloro-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-[(2S)-6,12-dibromo-13-chloro-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 10507892) is 1-[4-[(2S)-6,12-dibromo-13-chloro-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-[(2S)-6,12-dibromo-13-chloro-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-[(2S)-6,12-dibromo-13-chloro-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]2c3ccc(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1.
What is the InChIKey of 1-[4-[(2S)-6,12-dibromo-13-chloro-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 HRHHNNZCUHMMDC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23Br2ClN4O2/c26-18-14-17-1-2-19-20(3-4-21(28)23(19)27)25(24(17)29-15-18)31-11-9-30(10-12-31)22(33)13-16-5-7-32(34)8-6-16/h3-8,14-15,25H,1-2,9-13H2/t25-/m0/s1.
What are the key properties of 1-[4-[(2S)-6,12-dibromo-13-chloro-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-[(2S)-6,12-dibromo-13-chloro-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 606.75 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-6,12-dibromo-13-chloro-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 10507892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).