5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C22H22N4O2 — CID 69453628

IUPAC5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(-c3ccc(CNCC4CCCO4)cc3)c3ccccc3n12
InChIInChI=1S/C22H22N4O2/c27-22-25-24-21-12-19(18-5-1-2-6-20(18)26(21)22)16-9-7-15(8-10-16)13-23-14-17-4-3-11-28-17/h1-2,5-10,12,17,23H,3-4,11,13-14H2,(H,25,27)
InChIKeyMHKITIXJLALORT-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.11
Rot. Bonds5

About 5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69453628) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69453628
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(-c3ccc(CNCC4CCCO4)cc3)c3ccccc3n12
InChIInChI=1S/C22H22N4O2/c27-22-25-24-21-12-19(18-5-1-2-6-20(18)26(21)22)16-9-7-15(8-10-16)13-23-14-17-4-3-11-28-17/h1-2,5-10,12,17,23H,3-4,11,13-14H2,(H,25,27)
InChIKeyMHKITIXJLALORT-UHFFFAOYSA-N
XLogP3.11
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69453628) is 5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is O=c1[nH]nc2cc(-c3ccc(CNCC4CCCO4)cc3)c3ccccc3n12.
What is the InChIKey of 5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is MHKITIXJLALORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-22-25-24-21-12-19(18-5-1-2-6-20(18)26(21)22)16-9-7-15(8-10-16)13-23-14-17-4-3-11-28-17/h1-2,5-10,12,17,23H,3-4,11,13-14H2,(H,25,27).
What are the key properties of 5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 374.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(oxolan-2-ylmethylamino)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69453628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).