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

C27H26BrNO5 — CID 2003277

IUPACmethyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc(Br)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2
InChIInChI=1S/C27H26BrNO5/c1-4-33-23-14-19-15-25(30)29(21-12-8-18(9-13-21)27(31)32-3)26(17-6-10-20(28)11-7-17)22(19)16-24(23)34-5-2/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m0/s1
InChIKeyQFVFEBRFQVWPCM-SANMLTNESA-N
MW524.41 g/mol
LogP5.71
Rot. Bonds7

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

methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate (PubChem CID 2003277) has the molecular formula C27H26BrNO5 and a molecular weight of 524.41 g/mol. Its IUPAC name is methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
PubChem CID2003277
Molecular FormulaC27H26BrNO5
Molecular Weight524.41 g/mol
Exact Mass523.10
IUPAC Namemethyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc(Br)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2
InChIInChI=1S/C27H26BrNO5/c1-4-33-23-14-19-15-25(30)29(21-12-8-18(9-13-21)27(31)32-3)26(17-6-10-20(28)11-7-17)22(19)16-24(23)34-5-2/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m0/s1
InChIKeyQFVFEBRFQVWPCM-SANMLTNESA-N
XLogP5.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.41
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-[1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 3373697
methyl 4-[(1R)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003276
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065
methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2017225
methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
CID 1426940
methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 92670279
(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-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 92670297
(1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701870
1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one
CID 58438047
(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate (CID 2003277) is methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate is CCOc1cc2c(cc1OCC)[C@H](c1ccc(Br)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2.
What is the InChIKey of methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?
The InChIKey is QFVFEBRFQVWPCM-SANMLTNESA-N. The full InChI is InChI=1S/C27H26BrNO5/c1-4-33-23-14-19-15-25(30)29(21-12-8-18(9-13-21)27(31)32-3)26(17-6-10-20(28)11-7-17)22(19)16-24(23)34-5-2/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?
methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate has a molecular weight of 524.41 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate is sourced from PubChem (CID 2003277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).