methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate

C27H27NO5 — CID 1426940

IUPACmethyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccccc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2
InChIInChI=1S/C27H27NO5/c1-4-32-23-15-20-16-25(29)28(21-13-11-19(12-14-21)27(30)31-3)26(18-9-7-6-8-10-18)22(20)17-24(23)33-5-2/h6-15,17,26H,4-5,16H2,1-3H3/t26-/m0/s1
InChIKeyBJYKXJKFHSUOAZ-SANMLTNESA-N
MW445.52 g/mol
LogP4.95
Rot. Bonds7

About methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate

methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate (PubChem CID 1426940) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
PubChem CID1426940
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Namemethyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccccc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2
InChIInChI=1S/C27H27NO5/c1-4-32-23-15-20-16-25(29)28(21-13-11-19(12-14-21)27(30)31-3)26(18-9-7-6-8-10-18)22(20)17-24(23)33-5-2/h6-15,17,26H,4-5,16H2,1-3H3/t26-/m0/s1
InChIKeyBJYKXJKFHSUOAZ-SANMLTNESA-N
XLogP4.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065
methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 92670279
methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2017225
methyl 4-[1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 3373697
methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003277
methyl 4-[(1R)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003276
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701867
(1R)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701841
(1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 92670297
2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
CID 122185911
methyl 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate?
The IUPAC name of methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate (CID 1426940) is methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate is CCOc1cc2c(cc1OCC)[C@H](c1ccccc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2.
What is the InChIKey of methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate?
The InChIKey is BJYKXJKFHSUOAZ-SANMLTNESA-N. The full InChI is InChI=1S/C27H27NO5/c1-4-32-23-15-20-16-25(29)28(21-13-11-19(12-14-21)27(30)31-3)26(18-9-7-6-8-10-18)22(20)17-24(23)33-5-2/h6-15,17,26H,4-5,16H2,1-3H3/t26-/m0/s1.
What are the key properties of methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate?
methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate has a molecular weight of 445.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate is sourced from PubChem (CID 1426940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).