3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C25H29F3N4O2 — CID 134517180

IUPAC3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(C(F)(F)F)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCOCC1
InChIInChI=1S/C25H29F3N4O2/c1-4-32(18-6-9-34-10-7-18)22-13-17(25(26,27)28)12-20-19(22)5-8-29-23(20)30-14-21-15(2)11-16(3)31-24(21)33/h5,8,11-13,18H,4,6-7,9-10,14H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyWMJDPEMUKBMZDT-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.18
Rot. Bonds6

About 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 134517180) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID134517180
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(C(F)(F)F)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCOCC1
InChIInChI=1S/C25H29F3N4O2/c1-4-32(18-6-9-34-10-7-18)22-13-17(25(26,27)28)12-20-19(22)5-8-29-23(20)30-14-21-15(2)11-16(3)31-24(21)33/h5,8,11-13,18H,4,6-7,9-10,14H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyWMJDPEMUKBMZDT-UHFFFAOYSA-N
XLogP5.18
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Related Compounds

3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134516959
3-[[[7-chloro-5-[ethyl(piperidin-4-yl)amino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane
CID 142345587
3-[[[7-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane
CID 142345568
N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane
CID 142345459
3-[[[5-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134516967
3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 154623766
3-[[[7-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinoline-7-carbonitrile;5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinoline-7-carboxamide
CID 159869399
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzamide
CID 70913333
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(4-propan-2-ylcyclohexyl)amino]-2-methyl-5-(trifluoromethyl)benzamide
CID 137382159
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-propan-2-ylbenzamide
CID 90151374
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 134517180) is 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc(C(F)(F)F)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCOCC1.
What is the InChIKey of 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is WMJDPEMUKBMZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-4-32(18-6-9-34-10-7-18)22-13-17(25(26,27)28)12-20-19(22)5-8-29-23(20)30-14-21-15(2)11-16(3)31-24(21)33/h5,8,11-13,18H,4,6-7,9-10,14H2,1-3H3,(H,29,30)(H,31,33).
What are the key properties of 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 474.53 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 134517180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).