5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C25H27N5O2 — CID 10410379

IUPAC5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc2n[nH]c(=O)n2c2ccc(-c3ccc(CNCCCN4CCCC4=O)cc3)cc12
InChIInChI=1S/C25H27N5O2/c1-17-14-23-27-28-25(32)30(23)22-10-9-20(15-21(17)22)19-7-5-18(6-8-19)16-26-11-3-13-29-12-2-4-24(29)31/h5-10,14-15,26H,2-4,11-13,16H2,1H3,(H,28,32)
InChIKeySSPQRWJZRWLKJO-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.25
Rot. Bonds7

About 5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 10410379) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID10410379
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc2n[nH]c(=O)n2c2ccc(-c3ccc(CNCCCN4CCCC4=O)cc3)cc12
InChIInChI=1S/C25H27N5O2/c1-17-14-23-27-28-25(32)30(23)22-10-9-20(15-21(17)22)19-7-5-18(6-8-19)16-26-11-3-13-29-12-2-4-24(29)31/h5-10,14-15,26H,2-4,11-13,16H2,1H3,(H,28,32)
InChIKeySSPQRWJZRWLKJO-UHFFFAOYSA-N
XLogP3.25
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 10410379) is 5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is Cc1cc2n[nH]c(=O)n2c2ccc(-c3ccc(CNCCCN4CCCC4=O)cc3)cc12.
What is the InChIKey of 5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is SSPQRWJZRWLKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-14-23-27-28-25(32)30(23)22-10-9-20(15-21(17)22)19-7-5-18(6-8-19)16-26-11-3-13-29-12-2-4-24(29)31/h5-10,14-15,26H,2-4,11-13,16H2,1H3,(H,28,32).
What are the key properties of 5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 429.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 10410379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).