1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one

C21H22N4O4S — CID 23543771

IUPAC1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3ccncc3)CC2)c2ccccc21
InChIInChI=1S/C21H22N4O4S/c1-23-17-6-4-3-5-16(17)18(19(21(23)27)30(2,28)29)24-11-13-25(14-12-24)20(26)15-7-9-22-10-8-15/h3-10H,11-14H2,1-2H3
InChIKeyQUZLBDMCBWSATP-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.30
Rot. Bonds3

About 1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one

1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one (PubChem CID 23543771) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one.

Molecular Properties

Compound Name1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one
PubChem CID23543771
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3ccncc3)CC2)c2ccccc21
InChIInChI=1S/C21H22N4O4S/c1-23-17-6-4-3-5-16(17)18(19(21(23)27)30(2,28)29)24-11-13-25(14-12-24)20(26)15-7-9-22-10-8-15/h3-10H,11-14H2,1-2H3
InChIKeyQUZLBDMCBWSATP-UHFFFAOYSA-N
XLogP1.30
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one?
The IUPAC name of 1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one (CID 23543771) is 1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one.
What is the SMILES notation for 1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one?
The canonical SMILES for 1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one is Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3ccncc3)CC2)c2ccccc21.
What is the InChIKey of 1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one?
The InChIKey is QUZLBDMCBWSATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-23-17-6-4-3-5-16(17)18(19(21(23)27)30(2,28)29)24-11-13-25(14-12-24)20(26)15-7-9-22-10-8-15/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one?
1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 426.50 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 23543771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).