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

C24H23ClN4O3 — CID 10694872

IUPAC(1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H23ClN4O3/c25-19-7-8-21-18(15-19)6-5-17-3-1-9-26-22(17)23(21)27-11-13-28(14-12-27)24(30)32-20-4-2-10-29(31)16-20/h1-4,7-10,15-16,23H,5-6,11-14H2
InChIKeyUKSAPYJYAHEGIE-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.37
Rot. Bonds2

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

(1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (PubChem CID 10694872) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is (1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
PubChem CID10694872
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name(1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H23ClN4O3/c25-19-7-8-21-18(15-19)6-5-17-3-1-9-26-22(17)23(21)27-11-13-28(14-12-27)24(30)32-20-4-2-10-29(31)16-20/h1-4,7-10,15-16,23H,5-6,11-14H2
InChIKeyUKSAPYJYAHEGIE-UHFFFAOYSA-N
XLogP3.37
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.37
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?
The IUPAC name of (1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (CID 10694872) is (1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for (1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?
The canonical SMILES for (1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is O=C(Oc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of (1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?
The InChIKey is UKSAPYJYAHEGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c25-19-7-8-21-18(15-19)6-5-17-3-1-9-26-22(17)23(21)27-11-13-28(14-12-27)24(30)32-20-4-2-10-29(31)16-20/h1-4,7-10,15-16,23H,5-6,11-14H2.
What are the key properties of (1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?
(1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate has a molecular weight of 450.93 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidopyridin-1-ium-3-yl) 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 10694872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).