1-[4-[(2S)-6-bromo-12,13-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 10507119

IUPAC1-[4-[(2S)-6-bromo-12,13-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]2c3ccc(Cl)c(Cl)c3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C25H23BrCl2N4O2/c26-18-14-17-1-2-19-20(3-4-21(27)23(19)28)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
InChIKeyMKGYPBDRQKFJKZ-VWLOTQADSA-N
MW562.30 g/mol
LogP4.36
Rot. Bonds3

About 1-[4-[(2S)-6-bromo-12,13-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-[(2S)-6-bromo-12,13-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 10507119) has the molecular formula C25H23BrCl2N4O2 and a molecular weight of 562.30 g/mol. Its IUPAC name is 1-[4-[(2S)-6-bromo-12,13-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-[(2S)-6-bromo-12,13-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 CID10507119
Molecular FormulaC25H23BrCl2N4O2
Molecular Weight562.30 g/mol
Exact Mass560.04
IUPAC Name1-[4-[(2S)-6-bromo-12,13-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]2c3ccc(Cl)c(Cl)c3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C25H23BrCl2N4O2/c26-18-14-17-1-2-19-20(3-4-21(27)23(19)28)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
InChIKeyMKGYPBDRQKFJKZ-VWLOTQADSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-6-bromo-12,13-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-[(2S)-6-bromo-12,13-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 10507119) is 1-[4-[(2S)-6-bromo-12,13-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-[(2S)-6-bromo-12,13-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-[(2S)-6-bromo-12,13-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]2c3ccc(Cl)c(Cl)c3CCc3cc(Br)cnc32)CC1.
What is the InChIKey of 1-[4-[(2S)-6-bromo-12,13-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 MKGYPBDRQKFJKZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23BrCl2N4O2/c26-18-14-17-1-2-19-20(3-4-21(27)23(19)28)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-bromo-12,13-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-[(2S)-6-bromo-12,13-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-[(2S)-6-bromo-12,13-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 10507119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).