2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

C25H23N5O3 — CID 3010656

IUPAC2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)Nc2c(C)ccnc21
InChIInChI=1S/C25H23N5O3/c1-3-29-23-19(25(31)28-22-16(2)8-11-26-24(22)29)14-17(15-27-23)10-13-33-21-9-12-30(32)20-7-5-4-6-18(20)21/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H,28,31)
InChIKeyKZGHBCVLBXHHBO-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.92
Rot. Bonds5

About 2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one (PubChem CID 3010656) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
PubChem CID3010656
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)Nc2c(C)ccnc21
InChIInChI=1S/C25H23N5O3/c1-3-29-23-19(25(31)28-22-16(2)8-11-26-24(22)29)14-17(15-27-23)10-13-33-21-9-12-30(32)20-7-5-4-6-18(20)21/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H,28,31)
InChIKeyKZGHBCVLBXHHBO-UHFFFAOYSA-N
XLogP3.92
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
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-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The IUPAC name of 2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one (CID 3010656) is 2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one.
What is the SMILES notation for 2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The canonical SMILES for 2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one is CCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)Nc2c(C)ccnc21.
What is the InChIKey of 2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The InChIKey is KZGHBCVLBXHHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-3-29-23-19(25(31)28-22-16(2)8-11-26-24(22)29)14-17(15-27-23)10-13-33-21-9-12-30(32)20-7-5-4-6-18(20)21/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H,28,31).
What are the key properties of 2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one has a molecular weight of 441.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one is sourced from PubChem (CID 3010656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).