methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate

C22H24ClNO5 — CID 155138097

IUPACmethyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C(=O)CCl)cc1
InChIInChI=1S/C22H24ClNO5/c1-13-9-16-10-18(27-2)19(28-3)11-17(16)21(24(13)20(25)12-23)14-5-7-15(8-6-14)22(26)29-4/h5-8,10-11,13,21H,9,12H2,1-4H3/t13-,21-/m0/s1
InChIKeyRANYGDGHMPTTKV-ZSEKCTLFSA-N
MW417.89 g/mol
LogP3.59
Rot. Bonds5

About methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate

methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate (PubChem CID 155138097) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
PubChem CID155138097
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Namemethyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C(=O)CCl)cc1
InChIInChI=1S/C22H24ClNO5/c1-13-9-16-10-18(27-2)19(28-3)11-17(16)21(24(13)20(25)12-23)14-5-7-15(8-6-14)22(26)29-4/h5-8,10-11,13,21H,9,12H2,1-4H3/t13-,21-/m0/s1
InChIKeyRANYGDGHMPTTKV-ZSEKCTLFSA-N
XLogP3.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate with MolForge

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Related Compounds

methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 155138502
methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
CID 171719911
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065
tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 51031359
ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 12989882
methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2017225
N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide
CID 73232088
(5S)-2-[(1S)-2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3-hydroxy-5-methylcyclohex-2-en-1-one
CID 7336467
methyl 4-[(2R)-3-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropoxy]benzoate
CID 124721342
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003277

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate?
The IUPAC name of methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate (CID 155138097) is methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate is COC(=O)c1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C(=O)CCl)cc1.
What is the InChIKey of methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate?
The InChIKey is RANYGDGHMPTTKV-ZSEKCTLFSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-13-9-16-10-18(27-2)19(28-3)11-17(16)21(24(13)20(25)12-23)14-5-7-15(8-6-14)22(26)29-4/h5-8,10-11,13,21H,9,12H2,1-4H3/t13-,21-/m0/s1.
What are the key properties of methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate?
methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate has a molecular weight of 417.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate is sourced from PubChem (CID 155138097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).