2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C25H23N5O3 — CID 69401646

IUPAC2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3cc(=O)[nH]c4ccccc34)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C25H23N5O3/c1-3-30-23-18(25(32)29(2)20-9-6-11-26-24(20)30)13-16(15-27-23)10-12-33-21-14-22(31)28-19-8-5-4-7-17(19)21/h4-9,11,13-15H,3,10,12H2,1-2H3,(H,28,31)
InChIKeyWCFTUUJKTGUEQR-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.69
Rot. Bonds5

About 2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-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-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 69401646) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-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-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID69401646
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3cc(=O)[nH]c4ccccc34)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C25H23N5O3/c1-3-30-23-18(25(32)29(2)20-9-6-11-26-24(20)30)13-16(15-27-23)10-12-33-21-14-22(31)28-19-8-5-4-7-17(19)21/h4-9,11,13-15H,3,10,12H2,1-2H3,(H,28,31)
InChIKeyWCFTUUJKTGUEQR-UHFFFAOYSA-N
XLogP3.69
TPSA91.42 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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-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-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 69401646) is 2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-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-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-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-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-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(=O)[nH]c4ccccc34)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-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 WCFTUUJKTGUEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-3-30-23-18(25(32)29(2)20-9-6-11-26-24(20)30)13-16(15-27-23)10-12-33-21-14-22(31)28-19-8-5-4-7-17(19)21/h4-9,11,13-15H,3,10,12H2,1-2H3,(H,28,31).
What are the key properties of 2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-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-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-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 441.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-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 69401646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).