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

C24H24ClN5O2 — CID 11797774

IUPAC4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H24ClN5O2/c25-19-7-8-21-18(15-19)6-5-17-3-1-9-26-22(17)23(21)28-11-13-29(14-12-28)24(31)27-20-4-2-10-30(32)16-20/h1-4,7-10,15-16,23H,5-6,11-14H2,(H,27,31)
InChIKeyOQWJKOITLPKNGK-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.41
Rot. Bonds2

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

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide (PubChem CID 11797774) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide
PubChem CID11797774
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H24ClN5O2/c25-19-7-8-21-18(15-19)6-5-17-3-1-9-26-22(17)23(21)28-11-13-29(14-12-28)24(31)27-20-4-2-10-30(32)16-20/h1-4,7-10,15-16,23H,5-6,11-14H2,(H,27,31)
InChIKeyOQWJKOITLPKNGK-UHFFFAOYSA-N
XLogP3.41
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.41
H-Bond Donors ≤ 51
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 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide (CID 11797774) is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide is O=C(Nc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide?
The InChIKey is OQWJKOITLPKNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c25-19-7-8-21-18(15-19)6-5-17-3-1-9-26-22(17)23(21)28-11-13-29(14-12-28)24(31)27-20-4-2-10-30(32)16-20/h1-4,7-10,15-16,23H,5-6,11-14H2,(H,27,31).
What are the key properties of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide?
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 11797774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).