methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H22ClNO6 — CID 155138502

IUPACmethyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2c3ccc(OC)cc3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
InChIInChI=1S/C22H22ClNO6/c1-28-16-8-9-17-15(10-16)11-18(22(27)30-3)24(19(25)12-23)20(17)13-4-6-14(7-5-13)21(26)29-2/h4-10,18,20H,11-12H2,1-3H3/t18-,20+/m1/s1
InChIKeyKLJOMUNVFPOQCJ-QUCCMNQESA-N
MW431.87 g/mol
LogP2.74
Rot. Bonds5

About methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 155138502) has the molecular formula C22H22ClNO6 and a molecular weight of 431.87 g/mol. Its IUPAC name is methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID155138502
Molecular FormulaC22H22ClNO6
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Namemethyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2c3ccc(OC)cc3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
InChIInChI=1S/C22H22ClNO6/c1-28-16-8-9-17-15(10-16)11-18(22(27)30-3)24(19(25)12-23)20(17)13-4-6-14(7-5-13)21(26)29-2/h4-10,18,20H,11-12H2,1-3H3/t18-,20+/m1/s1
InChIKeyKLJOMUNVFPOQCJ-QUCCMNQESA-N
XLogP2.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1S,3S)-2-(2-chloroacetyl)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
CID 155138097
methyl (3R)-6-methoxy-1-(4-methoxycarbonylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 155138512
4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 175209570
methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate
CID 155125242
4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 139446971
methyl 4-[(1R,2R)-2-(2-chloro-4-methoxyphenyl)cyclopropyl]benzoate
CID 124637359
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446472
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide
CID 155138492
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(4-fluoro-2-methylidenebutoxy)carbonylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446737

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 155138502) is methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)c1ccc([C@H]2c3ccc(OC)cc3C[C@H](C(=O)OC)N2C(=O)CCl)cc1.
What is the InChIKey of methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is KLJOMUNVFPOQCJ-QUCCMNQESA-N. The full InChI is InChI=1S/C22H22ClNO6/c1-28-16-8-9-17-15(10-16)11-18(22(27)30-3)24(19(25)12-23)20(17)13-4-6-14(7-5-13)21(26)29-2/h4-10,18,20H,11-12H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 431.87 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 155138502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).