4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate

C53H57ClFN7O10 — CID 158365185

IUPAC4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1CC#N.COc1ccc2c(=O)[nH]c(N3CCOCC3)cc2c1.COc1ccc2c(Cl)nc(N3CCOCC3)cc2c1.COc1ccc2c(F)nc(N3CCOCC3)cc2c1
InChIInChI=1S/C14H15ClN2O2.C14H15FN2O2.C14H16N2O3.C11H11NO3/c2*1-18-11-2-3-12-10(8-11)9-13(16-14(12)15)17-4-6-19-7-5-17;1-18-11-2-3-12-10(8-11)9-13(15-14(12)17)16-4-6-19-7-5-16;1-14-9-3-4-10(11(13)15-2)8(7-9)5-6-12/h2*2-3,8-9H,4-7H2,1H3;2-3,8-9H,4-7H2,1H3,(H,15,17);3-4,7H,5H2,1-2H3
InChIKeyGTYHAQOTKOKRAE-UHFFFAOYSA-N
MW1006.53 g/mol
LogP7.87
Rot. Bonds9

About 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate

4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate (PubChem CID 158365185) has the molecular formula C53H57ClFN7O10 and a molecular weight of 1006.53 g/mol. Its IUPAC name is 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate.

Molecular Properties

Compound Name4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate
PubChem CID158365185
Molecular FormulaC53H57ClFN7O10
Molecular Weight1006.53 g/mol
Exact Mass1005.38
IUPAC Name4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1CC#N.COc1ccc2c(=O)[nH]c(N3CCOCC3)cc2c1.COc1ccc2c(Cl)nc(N3CCOCC3)cc2c1.COc1ccc2c(F)nc(N3CCOCC3)cc2c1
InChIInChI=1S/C14H15ClN2O2.C14H15FN2O2.C14H16N2O3.C11H11NO3/c2*1-18-11-2-3-12-10(8-11)9-13(16-14(12)15)17-4-6-19-7-5-17;1-18-11-2-3-12-10(8-11)9-13(15-14(12)17)16-4-6-19-7-5-16;1-14-9-3-4-10(11(13)15-2)8(7-9)5-6-12/h2*2-3,8-9H,4-7H2,1H3;2-3,8-9H,4-7H2,1H3,(H,15,17);3-4,7H,5H2,1-2H3
InChIKeyGTYHAQOTKOKRAE-UHFFFAOYSA-N
XLogP7.87
TPSA183.06 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.53
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;morpholine-4-carbonitrile
CID 157514744
4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate
CID 159331212
N-[bis(dimethylamino)methylidene]-4-methoxy-2-methylbenzamide;1-chloro-6-methoxy-N,N-dimethylisoquinolin-3-amine;3-(dimethylamino)-6-methoxy-2H-isoquinolin-1-one;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;1,1,3,3-tetramethylguanidine
CID 160282988
1-chloro-6-methoxy-N,N-dimethylisoquinolin-3-amine;N,N-diethyl-4-methoxy-2-methylbenzamide;3-(dimethylamino)-6-methoxy-2H-isoquinolin-1-one;dimethylcyanamide
CID 161857460
N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine
CID 162113604

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate?
The IUPAC name of 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate (CID 158365185) is 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate.
What is the SMILES notation for 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate?
The canonical SMILES for 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate is COC(=O)c1ccc(OC)cc1CC#N.COc1ccc2c(=O)[nH]c(N3CCOCC3)cc2c1.COc1ccc2c(Cl)nc(N3CCOCC3)cc2c1.COc1ccc2c(F)nc(N3CCOCC3)cc2c1.
What is the InChIKey of 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate?
The InChIKey is GTYHAQOTKOKRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2.C14H15FN2O2.C14H16N2O3.C11H11NO3/c2*1-18-11-2-3-12-10(8-11)9-13(16-14(12)15)17-4-6-19-7-5-17;1-18-11-2-3-12-10(8-11)9-13(15-14(12)17)16-4-6-19-7-5-16;1-14-9-3-4-10(11(13)15-2)8(7-9)5-6-12/h2*2-3,8-9H,4-7H2,1H3;2-3,8-9H,4-7H2,1H3,(H,15,17);3-4,7H,5H2,1-2H3.
What are the key properties of 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate?
4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate has a molecular weight of 1006.53 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;4-(1-fluoro-6-methoxyisoquinolin-3-yl)morpholine;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate is sourced from PubChem (CID 158365185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).