8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C26H30N4O4 — CID 69452076

IUPAC8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCOc1ccc(-c2cc3c(cc2OC)c(C)cc2n[nH]c(=O)n23)cc1CN1CCC(CO)CC1
InChIInChI=1S/C26H30N4O4/c1-16-10-25-27-28-26(32)30(25)22-12-21(24(34-3)13-20(16)22)18-4-5-23(33-2)19(11-18)14-29-8-6-17(15-31)7-9-29/h4-5,10-13,17,31H,6-9,14-15H2,1-3H3,(H,28,32)
InChIKeyJWUJMLDXIXLQEV-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.37
Rot. Bonds6

About 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69452076) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69452076
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCOc1ccc(-c2cc3c(cc2OC)c(C)cc2n[nH]c(=O)n23)cc1CN1CCC(CO)CC1
InChIInChI=1S/C26H30N4O4/c1-16-10-25-27-28-26(32)30(25)22-12-21(24(34-3)13-20(16)22)18-4-5-23(33-2)19(11-18)14-29-8-6-17(15-31)7-9-29/h4-5,10-13,17,31H,6-9,14-15H2,1-3H3,(H,28,32)
InChIKeyJWUJMLDXIXLQEV-UHFFFAOYSA-N
XLogP3.37
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one with MolForge

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Related Compounds

5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69453793
[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]methanol
CID 43134614
7-(3-aminopropoxy)-8-[3-(hydroxymethyl)phenyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69452158
5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69457611
[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371929
1-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylpiperidine
CID 63456658
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691732
3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927453
[1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
CID 111442612
4-methoxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 63971622
2-hydroxy-N-[[1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 56710117

Frequently Asked Questions

What is the IUPAC name of 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69452076) is 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is COc1ccc(-c2cc3c(cc2OC)c(C)cc2n[nH]c(=O)n23)cc1CN1CCC(CO)CC1.
What is the InChIKey of 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is JWUJMLDXIXLQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-16-10-25-27-28-26(32)30(25)22-12-21(24(34-3)13-20(16)22)18-4-5-23(33-2)19(11-18)14-29-8-6-17(15-31)7-9-29/h4-5,10-13,17,31H,6-9,14-15H2,1-3H3,(H,28,32).
What are the key properties of 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 462.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69452076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).