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

C42H54ClN5O8 — CID 159331212

IUPAC4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate
SMILESC.C.C.COC(=O)c1ccc(OC)cc1CC#N.COc1ccc2c(=O)[nH]c(N3CCOCC3)cc2c1.COc1ccc2c(Cl)nc(N3CCOCC3)cc2c1
InChIInChI=1S/C14H15ClN2O2.C14H16N2O3.C11H11NO3.3CH4/c1-18-11-2-3-12-10(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;;;/h2-3,8-9H,4-7H2,1H3;2-3,8-9H,4-7H2,1H3,(H,15,17);3-4,7H,5H2,1-2H3;3*1H4
InChIKeyLEZMEVBJHNEUQH-UHFFFAOYSA-N
MW792.37 g/mol
LogP7.56
Rot. Bonds7

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

4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate (PubChem CID 159331212) has the molecular formula C42H54ClN5O8 and a molecular weight of 792.37 g/mol. Its IUPAC name is 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;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;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate
PubChem CID159331212
Molecular FormulaC42H54ClN5O8
Molecular Weight792.37 g/mol
Exact Mass791.37
IUPAC Name4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate
SMILESC.C.C.COC(=O)c1ccc(OC)cc1CC#N.COc1ccc2c(=O)[nH]c(N3CCOCC3)cc2c1.COc1ccc2c(Cl)nc(N3CCOCC3)cc2c1
InChIInChI=1S/C14H15ClN2O2.C14H16N2O3.C11H11NO3.3CH4/c1-18-11-2-3-12-10(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;;;/h2-3,8-9H,4-7H2,1H3;2-3,8-9H,4-7H2,1H3,(H,15,17);3-4,7H,5H2,1-2H3;3*1H4
InChIKeyLEZMEVBJHNEUQH-UHFFFAOYSA-N
XLogP7.56
TPSA148.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.37
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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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
1-chloro-6-methoxy-3-pyrrolidin-1-ylisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-pyrrolidin-1-yl-2H-isoquinolin-1-one;pyrrolidine-1-carbonitrile
CID 157603767
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
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;methane;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;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate (CID 159331212) is 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;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;methane;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;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate is C.C.C.COC(=O)c1ccc(OC)cc1CC#N.COc1ccc2c(=O)[nH]c(N3CCOCC3)cc2c1.COc1ccc2c(Cl)nc(N3CCOCC3)cc2c1.
What is the InChIKey of 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate?
The InChIKey is LEZMEVBJHNEUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2.C14H16N2O3.C11H11NO3.3CH4/c1-18-11-2-3-12-10(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;;;/h2-3,8-9H,4-7H2,1H3;2-3,8-9H,4-7H2,1H3,(H,15,17);3-4,7H,5H2,1-2H3;3*1H4.
What are the key properties of 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate?
4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate has a molecular weight of 792.37 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-6-methoxyisoquinolin-3-yl)morpholine;methane;6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)-4-methoxybenzoate is sourced from PubChem (CID 159331212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).