2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C26H22F3N5O3 — CID 23119571

IUPAC2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)N(C)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C26H22F3N5O3/c1-3-33-23-18(25(35)32(2)20-8-9-22(26(27,28)29)31-24(20)33)14-16(15-30-23)11-13-37-21-10-12-34(36)19-7-5-4-6-17(19)21/h4-10,12,14-15H,3,11,13H2,1-2H3
InChIKeyIPUKYESZCDFANT-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.65
Rot. Bonds5

About 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 23119571) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID23119571
Molecular FormulaC26H22F3N5O3
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)N(C)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C26H22F3N5O3/c1-3-33-23-18(25(35)32(2)20-8-9-22(26(27,28)29)31-24(20)33)14-16(15-30-23)11-13-37-21-10-12-34(36)19-7-5-4-6-17(19)21/h4-10,12,14-15H,3,11,13H2,1-2H3
InChIKeyIPUKYESZCDFANT-UHFFFAOYSA-N
XLogP4.65
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 23119571) is 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)N(C)c2ccc(C(F)(F)F)nc21.
What is the InChIKey of 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is IPUKYESZCDFANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-3-33-23-18(25(35)32(2)20-8-9-22(26(27,28)29)31-24(20)33)14-16(15-30-23)11-13-37-21-10-12-34(36)19-7-5-4-6-17(19)21/h4-10,12,14-15H,3,11,13H2,1-2H3.
What are the key properties of 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 509.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 23119571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).