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-(2-methoxyethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

C28H30BrClN4O3 — CID 10698563

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-(2-methoxyethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
SMILESCOCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1cc[n+]([O-])cc1
InChIInChI=1S/C28H30BrClN4O3/c1-37-13-8-24-18-32(11-12-34(24)26(35)14-19-6-9-33(36)10-7-19)28-25-5-4-23(30)16-20(25)2-3-21-15-22(29)17-31-27(21)28/h4-7,9-10,15-17,24,28H,2-3,8,11-14,18H2,1H3/t24-,28?/m0/s1
InChIKeyOVQRCNZLFIDOIZ-ZZDYIDRTSA-N
MW585.93 g/mol
LogP4.11
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-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone (PubChem CID 10698563) has the molecular formula C28H30BrClN4O3 and a molecular weight of 585.93 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-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
PubChem CID10698563
Molecular FormulaC28H30BrClN4O3
Molecular Weight585.93 g/mol
Exact Mass584.12
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-(2-methoxyethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
SMILESCOCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1cc[n+]([O-])cc1
InChIInChI=1S/C28H30BrClN4O3/c1-37-13-8-24-18-32(11-12-34(24)26(35)14-19-6-9-33(36)10-7-19)28-25-5-4-23(30)16-20(25)2-3-21-15-22(29)17-31-27(21)28/h4-7,9-10,15-17,24,28H,2-3,8,11-14,18H2,1H3/t24-,28?/m0/s1
InChIKeyOVQRCNZLFIDOIZ-ZZDYIDRTSA-N
XLogP4.11
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.93
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone (CID 10698563) 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-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone is COCC[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-(2-methoxyethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone?
The InChIKey is OVQRCNZLFIDOIZ-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H30BrClN4O3/c1-37-13-8-24-18-32(11-12-34(24)26(35)14-19-6-9-33(36)10-7-19)28-25-5-4-23(30)16-20(25)2-3-21-15-22(29)17-31-27(21)28/h4-7,9-10,15-17,24,28H,2-3,8,11-14,18H2,1H3/t24-,28?/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-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone has a molecular weight of 585.93 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2-methoxyethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 10698563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).