1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

C29H32BrClN4O2 — CID 10769617

IUPAC1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
SMILESCCCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1cc[n+]([O-])cc1
InChIInChI=1S/C29H32BrClN4O2/c1-2-3-4-25-19-33(13-14-35(25)27(36)15-20-9-11-34(37)12-10-20)29-26-8-7-24(31)17-21(26)5-6-22-16-23(30)18-32-28(22)29/h7-12,16-18,25,29H,2-6,13-15,19H2,1H3/t25-,29?/m0/s1
InChIKeyJAPZHGRPWASZKZ-GMMLNUAGSA-N
MW583.96 g/mol
LogP5.26
Rot. Bonds6

About 1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone (PubChem CID 10769617) has the molecular formula C29H32BrClN4O2 and a molecular weight of 583.96 g/mol. Its IUPAC name is 1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
PubChem CID10769617
Molecular FormulaC29H32BrClN4O2
Molecular Weight583.96 g/mol
Exact Mass582.14
IUPAC Name1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
SMILESCCCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1cc[n+]([O-])cc1
InChIInChI=1S/C29H32BrClN4O2/c1-2-3-4-25-19-33(13-14-35(25)27(36)15-20-9-11-34(37)12-10-20)29-26-8-7-24(31)17-21(26)5-6-22-16-23(30)18-32-28(22)29/h7-12,16-18,25,29H,2-6,13-15,19H2,1H3/t25-,29?/m0/s1
InChIKeyJAPZHGRPWASZKZ-GMMLNUAGSA-N
XLogP5.26
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.96
LogP ≤ 55.26
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-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The IUPAC name of 1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone (CID 10769617) is 1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone.
What is the SMILES notation for 1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The canonical SMILES for 1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone is CCCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1cc[n+]([O-])cc1.
What is the InChIKey of 1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The InChIKey is JAPZHGRPWASZKZ-GMMLNUAGSA-N. The full InChI is InChI=1S/C29H32BrClN4O2/c1-2-3-4-25-19-33(13-14-35(25)27(36)15-20-9-11-34(37)12-10-20)29-26-8-7-24(31)17-21(26)5-6-22-16-23(30)18-32-28(22)29/h7-12,16-18,25,29H,2-6,13-15,19H2,1H3/t25-,29?/m0/s1.
What are the key properties of 1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone has a molecular weight of 583.96 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 10769617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).