7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C21H22N4O3 — CID 69452158

IUPAC7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc2n[nH]c(=O)n2c2cc(-c3cccc(CO)c3)c(OCCCN)cc12
InChIInChI=1S/C21H22N4O3/c1-13-8-20-23-24-21(27)25(20)18-10-17(15-5-2-4-14(9-15)12-26)19(11-16(13)18)28-7-3-6-22/h2,4-5,8-11,26H,3,6-7,12,22H2,1H3,(H,24,27)
InChIKeyAJDWVHMOWRFNDU-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.37
Rot. Bonds6

About 7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69452158) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69452158
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc2n[nH]c(=O)n2c2cc(-c3cccc(CO)c3)c(OCCCN)cc12
InChIInChI=1S/C21H22N4O3/c1-13-8-20-23-24-21(27)25(20)18-10-17(15-5-2-4-14(9-15)12-26)19(11-16(13)18)28-7-3-6-22/h2,4-5,8-11,26H,3,6-7,12,22H2,1H3,(H,24,27)
InChIKeyAJDWVHMOWRFNDU-UHFFFAOYSA-N
XLogP2.37
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69452158) is 7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is Cc1cc2n[nH]c(=O)n2c2cc(-c3cccc(CO)c3)c(OCCCN)cc12.
What is the InChIKey of 7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is AJDWVHMOWRFNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-8-20-23-24-21(27)25(20)18-10-17(15-5-2-4-14(9-15)12-26)19(11-16(13)18)28-7-3-6-22/h2,4-5,8-11,26H,3,6-7,12,22H2,1H3,(H,24,27).
What are the key properties of 7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 378.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69452158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).