5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C23H25N5O2 — CID 69457611

IUPAC5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCOc1cccc(CN2CCN(C)CC2)c1-c1cc2n[nH]c(=O)n2c2ccccc12
InChIInChI=1S/C23H25N5O2/c1-26-10-12-27(13-11-26)15-16-6-5-9-20(30-2)22(16)18-14-21-24-25-23(29)28(21)19-8-4-3-7-17(18)19/h3-9,14H,10-13,15H2,1-2H3,(H,25,29)
InChIKeyWBLMTQFIBDEVLM-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.60
Rot. Bonds4

About 5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69457611) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69457611
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCOc1cccc(CN2CCN(C)CC2)c1-c1cc2n[nH]c(=O)n2c2ccccc12
InChIInChI=1S/C23H25N5O2/c1-26-10-12-27(13-11-26)15-16-6-5-9-20(30-2)22(16)18-14-21-24-25-23(29)28(21)19-8-4-3-7-17(18)19/h3-9,14H,10-13,15H2,1-2H3,(H,25,29)
InChIKeyWBLMTQFIBDEVLM-UHFFFAOYSA-N
XLogP2.60
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69457611) is 5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is COc1cccc(CN2CCN(C)CC2)c1-c1cc2n[nH]c(=O)n2c2ccccc12.
What is the InChIKey of 5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is WBLMTQFIBDEVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-26-10-12-27(13-11-26)15-16-6-5-9-20(30-2)22(16)18-14-21-24-25-23(29)28(21)19-8-4-3-7-17(18)19/h3-9,14H,10-13,15H2,1-2H3,(H,25,29).
What are the key properties of 5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 403.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69457611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).