2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one

C18H23N5O2 — CID 137210284

IUPAC2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one
SMILESCc1[nH]c2c(C)cccc2c(=O)c1CCC(C)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C18H23N5O2/c1-10-5-4-6-14-16(10)20-12(3)13(17(14)24)8-7-11(2)19-9-15-21-18(25)23-22-15/h4-6,11,19H,7-9H2,1-3H3,(H,20,24)(H2,21,22,23,25)
InChIKeyUWQDAYKINTYIRS-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.67
Rot. Bonds6

About 2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one

2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one (PubChem CID 137210284) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one
PubChem CID137210284
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one
SMILESCc1[nH]c2c(C)cccc2c(=O)c1CCC(C)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C18H23N5O2/c1-10-5-4-6-14-16(10)20-12(3)13(17(14)24)8-7-11(2)19-9-15-21-18(25)23-22-15/h4-6,11,19H,7-9H2,1-3H3,(H,20,24)(H2,21,22,23,25)
InChIKeyUWQDAYKINTYIRS-UHFFFAOYSA-N
XLogP1.67
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one?
The IUPAC name of 2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one (CID 137210284) is 2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one.
What is the SMILES notation for 2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one?
The canonical SMILES for 2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one is Cc1[nH]c2c(C)cccc2c(=O)c1CCC(C)NCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one?
The InChIKey is UWQDAYKINTYIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-10-5-4-6-14-16(10)20-12(3)13(17(14)24)8-7-11(2)19-9-15-21-18(25)23-22-15/h4-6,11,19H,7-9H2,1-3H3,(H,20,24)(H2,21,22,23,25).
What are the key properties of 2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one?
2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one has a molecular weight of 341.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-3-[3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]butyl]-1H-quinolin-4-one is sourced from PubChem (CID 137210284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).