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

C24H22BrClN4O3 — CID 10720963

IUPAC(1-oxidopyridin-1-ium-3-yl) 4-(6-bromo-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)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C24H22BrClN4O3/c25-18-12-17-4-3-16-13-19(26)5-6-21(16)23(22(17)27-14-18)28-8-10-29(11-9-28)24(31)33-20-2-1-7-30(32)15-20/h1-2,5-7,12-15,23H,3-4,8-11H2
InChIKeyPZDLWSGRQNLKCH-UHFFFAOYSA-N
MW529.82 g/mol
LogP4.14
Rot. Bonds2

About (1-oxidopyridin-1-ium-3-yl) 4-(6-bromo-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-(6-bromo-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 10720963) has the molecular formula C24H22BrClN4O3 and a molecular weight of 529.82 g/mol. Its IUPAC name is (1-oxidopyridin-1-ium-3-yl) 4-(6-bromo-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-(6-bromo-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 CID10720963
Molecular FormulaC24H22BrClN4O3
Molecular Weight529.82 g/mol
Exact Mass528.06
IUPAC Name(1-oxidopyridin-1-ium-3-yl) 4-(6-bromo-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)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C24H22BrClN4O3/c25-18-12-17-4-3-16-13-19(26)5-6-21(16)23(22(17)27-14-18)28-8-10-29(11-9-28)24(31)33-20-2-1-7-30(32)15-20/h1-2,5-7,12-15,23H,3-4,8-11H2
InChIKeyPZDLWSGRQNLKCH-UHFFFAOYSA-N
XLogP4.14
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 54.14
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-oxidopyridin-1-ium-3-yl) 4-(6-bromo-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-(6-bromo-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 10720963) is (1-oxidopyridin-1-ium-3-yl) 4-(6-bromo-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-(6-bromo-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-(6-bromo-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)cc3CCc3cc(Br)cnc32)CC1.
What is the InChIKey of (1-oxidopyridin-1-ium-3-yl) 4-(6-bromo-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 PZDLWSGRQNLKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN4O3/c25-18-12-17-4-3-16-13-19(26)5-6-21(16)23(22(17)27-14-18)28-8-10-29(11-9-28)24(31)33-20-2-1-7-30(32)15-20/h1-2,5-7,12-15,23H,3-4,8-11H2.
What are the key properties of (1-oxidopyridin-1-ium-3-yl) 4-(6-bromo-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-(6-bromo-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 529.82 g/mol, XLogP of 4.14, 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-(6-bromo-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 10720963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).