3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide

C31H37F3N6O2 — CID 178010193

IUPAC3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide
SMILESC=C(c1nc(NC2CC(Nc3ccc(C(=O)NC)cc3OC)C2)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C31H37F3N6O2/c1-18(31(32,33)34)29-23-6-5-7-25(36-20-10-12-40(3)13-11-20)24(23)17-28(39-29)38-22-15-21(16-22)37-26-9-8-19(30(41)35-2)14-27(26)42-4/h5-9,14,17,20-22,36-37H,1,10-13,15-16H2,2-4H3,(H,35,41)(H,38,39)
InChIKeyNGQFQDXGCRHHLR-UHFFFAOYSA-N
MW582.67 g/mol
LogP5.74
Rot. Bonds9

About 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide

3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide (PubChem CID 178010193) has the molecular formula C31H37F3N6O2 and a molecular weight of 582.67 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide
PubChem CID178010193
Molecular FormulaC31H37F3N6O2
Molecular Weight582.67 g/mol
Exact Mass582.29
IUPAC Name3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide
SMILESC=C(c1nc(NC2CC(Nc3ccc(C(=O)NC)cc3OC)C2)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F
InChIInChI=1S/C31H37F3N6O2/c1-18(31(32,33)34)29-23-6-5-7-25(36-20-10-12-40(3)13-11-20)24(23)17-28(39-29)38-22-15-21(16-22)37-26-9-8-19(30(41)35-2)14-27(26)42-4/h5-9,14,17,20-22,36-37H,1,10-13,15-16H2,2-4H3,(H,35,41)(H,38,39)
InChIKeyNGQFQDXGCRHHLR-UHFFFAOYSA-N
XLogP5.74
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide with MolForge

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Related Compounds

US11866436, Example 168
CID 164915043
3-methoxy-N-[4-methyl-2-(4-morpholinyl)-6-quinolinyl]benzamide
CID 4219491
N-[2-(diethylamino)-4-methylquinolin-6-yl]-3-methoxybenzamide
CID 15987793
4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]phenyl}-3-methoxybenzamide
CID 23644728
3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
CID 146037609
4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 76902013
4-[[(3R)-4-cyclopentyl-3-ethyl-1-methyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 118288035
N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide
CID 90442599
2-[(2-Methoxyphenyl)amino]-N-[3-(morpholin-4-YL)propyl]quinoline-4-carboxamide
CID 5308129
N-{3-[ethyl(3-methylphenyl)amino]propyl}-2-[(4-methoxyphenyl)amino]quinoline-4-carboxamide
CID 15990782
N-{3-[cyclohexyl(methyl)amino]propyl}-2-[(4-methoxyphenyl)amino]quinoline-4-carboxamide
CID 15990784
N-{3-[cyclohexyl(methyl)amino]propyl}-2-[(2,4-dimethoxyphenyl)amino]quinoline-4-carboxamide
CID 15990816

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide?
The IUPAC name of 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide (CID 178010193) is 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide is C=C(c1nc(NC2CC(Nc3ccc(C(=O)NC)cc3OC)C2)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F.
What is the InChIKey of 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide?
The InChIKey is NGQFQDXGCRHHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O2/c1-18(31(32,33)34)29-23-6-5-7-25(36-20-10-12-40(3)13-11-20)24(23)17-28(39-29)38-22-15-21(16-22)37-26-9-8-19(30(41)35-2)14-27(26)42-4/h5-9,14,17,20-22,36-37H,1,10-13,15-16H2,2-4H3,(H,35,41)(H,38,39).
What are the key properties of 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide?
3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide has a molecular weight of 582.67 g/mol, XLogP of 5.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]cyclobutyl]amino]benzamide is sourced from PubChem (CID 178010193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).