1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone

C25H25ClN4O2 — CID 10503667

IUPAC1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1
InChIInChI=1S/C25H25ClN4O2/c26-21-7-8-22-20(16-21)6-5-19-4-2-10-30(32)24(19)25(22)29-13-11-28(12-14-29)23(31)15-18-3-1-9-27-17-18/h1-4,7-10,16-17,25H,5-6,11-15H2
InChIKeyLGDREVMMLDTGQX-UHFFFAOYSA-N
MW448.95 g/mol
LogP2.94
Rot. Bonds3

About 1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone

1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 10503667) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone
PubChem CID10503667
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1
InChIInChI=1S/C25H25ClN4O2/c26-21-7-8-22-20(16-21)6-5-19-4-2-10-30(32)24(19)25(22)29-13-11-28(12-14-29)23(31)15-18-3-1-9-27-17-18/h1-4,7-10,16-17,25H,5-6,11-15H2
InChIKeyLGDREVMMLDTGQX-UHFFFAOYSA-N
XLogP2.94
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 52.94
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-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone (CID 10503667) is 1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1.
What is the InChIKey of 1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is LGDREVMMLDTGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-21-7-8-22-20(16-21)6-5-19-4-2-10-30(32)24(19)25(22)29-13-11-28(12-14-29)23(31)15-18-3-1-9-27-17-18/h1-4,7-10,16-17,25H,5-6,11-15H2.
What are the key properties of 1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone?
1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 448.95 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 10503667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).