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

C28H29NO5 — CID 92670279

IUPACmethyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1cccc(C)c1)N(c1ccc(C(=O)OC)cc1)C(=O)C2
InChIInChI=1S/C28H29NO5/c1-5-33-24-15-21-16-26(30)29(22-12-10-19(11-13-22)28(31)32-4)27(20-9-7-8-18(3)14-20)23(21)17-25(24)34-6-2/h7-15,17,27H,5-6,16H2,1-4H3/t27-/m1/s1
InChIKeyRWVBAHWAPVRQIZ-HHHXNRCGSA-N
MW459.54 g/mol
LogP5.26
Rot. Bonds7

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

methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate (PubChem CID 92670279) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
PubChem CID92670279
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namemethyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1cccc(C)c1)N(c1ccc(C(=O)OC)cc1)C(=O)C2
InChIInChI=1S/C28H29NO5/c1-5-33-24-15-21-16-26(30)29(22-12-10-19(11-13-22)28(31)32-4)27(20-9-7-8-18(3)14-20)23(21)17-25(24)34-6-2/h7-15,17,27H,5-6,16H2,1-4H3/t27-/m1/s1
InChIKeyRWVBAHWAPVRQIZ-HHHXNRCGSA-N
XLogP5.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
CID 1426940
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065
methyl 4-[1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 3373697
methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2017225
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
(1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701849
(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
(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)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701870

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?
The IUPAC name of methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate (CID 92670279) is methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate is CCOc1cc2c(cc1OCC)[C@@H](c1cccc(C)c1)N(c1ccc(C(=O)OC)cc1)C(=O)C2.
What is the InChIKey of methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?
The InChIKey is RWVBAHWAPVRQIZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29NO5/c1-5-33-24-15-21-16-26(30)29(22-12-10-19(11-13-22)28(31)32-4)27(20-9-7-8-18(3)14-20)23(21)17-25(24)34-6-2/h7-15,17,27H,5-6,16H2,1-4H3/t27-/m1/s1.
What are the key properties of methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?
methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate has a molecular weight of 459.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate is sourced from PubChem (CID 92670279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).