6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one

C30H36FN5O2 — CID 163568358

IUPAC6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCNc1ccc(Cn2cc(-c3ccc4c(c3F)CCC(=O)N4C)c(C(C)C3CCN(C(C)=O)CC3)n2)cc1
InChIInChI=1S/C30H36FN5O2/c1-19(22-13-15-35(16-14-22)20(2)37)30-26(18-36(33-30)17-21-5-7-23(32-3)8-6-21)24-9-11-27-25(29(24)31)10-12-28(38)34(27)4/h5-9,11,18-19,22,32H,10,12-17H2,1-4H3
InChIKeyFXCQLPBKZJHCJQ-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.05
Rot. Bonds6

About 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one

6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 163568358) has the molecular formula C30H36FN5O2 and a molecular weight of 517.65 g/mol. Its IUPAC name is 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID163568358
Molecular FormulaC30H36FN5O2
Molecular Weight517.65 g/mol
Exact Mass517.29
IUPAC Name6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCNc1ccc(Cn2cc(-c3ccc4c(c3F)CCC(=O)N4C)c(C(C)C3CCN(C(C)=O)CC3)n2)cc1
InChIInChI=1S/C30H36FN5O2/c1-19(22-13-15-35(16-14-22)20(2)37)30-26(18-36(33-30)17-21-5-7-23(32-3)8-6-21)24-9-11-27-25(29(24)31)10-12-28(38)34(27)4/h5-9,11,18-19,22,32H,10,12-17H2,1-4H3
InChIKeyFXCQLPBKZJHCJQ-UHFFFAOYSA-N
XLogP5.05
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (CID 163568358) is 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is CNc1ccc(Cn2cc(-c3ccc4c(c3F)CCC(=O)N4C)c(C(C)C3CCN(C(C)=O)CC3)n2)cc1.
What is the InChIKey of 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is FXCQLPBKZJHCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O2/c1-19(22-13-15-35(16-14-22)20(2)37)30-26(18-36(33-30)17-21-5-7-23(32-3)8-6-21)24-9-11-27-25(29(24)31)10-12-28(38)34(27)4/h5-9,11,18-19,22,32H,10,12-17H2,1-4H3.
What are the key properties of 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 517.65 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[[4-(methylamino)phenyl]methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 163568358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).