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

C28H34N6O2 — CID 134516959

IUPAC3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2cnn(C)c2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCOCC1
InChIInChI=1S/C28H34N6O2/c1-5-34(22-7-10-36-11-8-22)26-14-20(21-15-31-33(4)17-21)13-24-23(26)6-9-29-27(24)30-16-25-18(2)12-19(3)32-28(25)35/h6,9,12-15,17,22H,5,7-8,10-11,16H2,1-4H3,(H,29,30)(H,32,35)
InChIKeyUVRPKFXOEZMFLA-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.56
Rot. Bonds7

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

3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 134516959) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID134516959
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2cnn(C)c2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCOCC1
InChIInChI=1S/C28H34N6O2/c1-5-34(22-7-10-36-11-8-22)26-14-20(21-15-31-33(4)17-21)13-24-23(26)6-9-29-27(24)30-16-25-18(2)12-19(3)32-28(25)35/h6,9,12-15,17,22H,5,7-8,10-11,16H2,1-4H3,(H,29,30)(H,32,35)
InChIKeyUVRPKFXOEZMFLA-UHFFFAOYSA-N
XLogP4.56
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134517180
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-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
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
2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylimidazol-4-yl)indolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(2-methylpyrazol-3-yl)indolizine-7-carboxamide
CID 157310290
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide
CID 156626813
3-[[[8-[[4-(dimethylamino)cyclohexyl]-ethylamino]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 142345526
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]formamide;N-[2,3-dimethyl-5-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-ethyloxan-4-amine
CID 144610763
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-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 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) is 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc(-c2cnn(C)c2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCOCC1.
What is the InChIKey of 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is UVRPKFXOEZMFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-5-34(22-7-10-36-11-8-22)26-14-20(21-15-31-33(4)17-21)13-24-23(26)6-9-29-27(24)30-16-25-18(2)12-19(3)32-28(25)35/h6,9,12-15,17,22H,5,7-8,10-11,16H2,1-4H3,(H,29,30)(H,32,35).
What are the key properties of 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 486.62 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 134516959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).