4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide

C30H36FN5O2 — CID 15988940

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide
SMILESCc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12
InChIInChI=1S/C30H36FN5O2/c1-21-11-13-35(14-12-21)28-19-22(2)24-20-23(7-8-26(24)33-28)32-29(37)9-10-30(38)36-17-15-34(16-18-36)27-6-4-3-5-25(27)31/h3-8,19-21H,9-18H2,1-2H3,(H,32,37)
InChIKeyJASJICODROELOK-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.99
Rot. Bonds6

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide

4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide (PubChem CID 15988940) has the molecular formula C30H36FN5O2 and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide
PubChem CID15988940
Molecular FormulaC30H36FN5O2
Molecular Weight517.65 g/mol
Exact Mass517.29
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide
SMILESCc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12
InChIInChI=1S/C30H36FN5O2/c1-21-11-13-35(14-12-21)28-19-22(2)24-20-23(7-8-26(24)33-28)32-29(37)9-10-30(38)36-17-15-34(16-18-36)27-6-4-3-5-25(27)31/h3-8,19-21H,9-18H2,1-2H3,(H,32,37)
InChIKeyJASJICODROELOK-UHFFFAOYSA-N
XLogP4.99
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide (CID 15988940) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide is Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide?
The InChIKey is JASJICODROELOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O2/c1-21-11-13-35(14-12-21)28-19-22(2)24-20-23(7-8-26(24)33-28)32-29(37)9-10-30(38)36-17-15-34(16-18-36)27-6-4-3-5-25(27)31/h3-8,19-21H,9-18H2,1-2H3,(H,32,37).
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide?
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide has a molecular weight of 517.65 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide is sourced from PubChem (CID 15988940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).