3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid

C26H24BrNO6 — CID 139972504

IUPAC3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cc(CN2C(=O)c3ccccc3C(C(=O)O)C2c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C26H24BrNO6/c1-32-20-12-15(13-21(33-2)24(20)34-3)14-28-23(16-8-10-17(27)11-9-16)22(26(30)31)18-6-4-5-7-19(18)25(28)29/h4-13,22-23H,14H2,1-3H3,(H,30,31)
InChIKeyCYOMBCPRMVXQCN-UHFFFAOYSA-N
MW526.38 g/mol
LogP5.04
Rot. Bonds7

About 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid

3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139972504) has the molecular formula C26H24BrNO6 and a molecular weight of 526.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139972504
Molecular FormulaC26H24BrNO6
Molecular Weight526.38 g/mol
Exact Mass525.08
IUPAC Name3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1cc(CN2C(=O)c3ccccc3C(C(=O)O)C2c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C26H24BrNO6/c1-32-20-12-15(13-21(33-2)24(20)34-3)14-28-23(16-8-10-17(27)11-9-16)22(26(30)31)18-6-4-5-7-19(18)25(28)29/h4-13,22-23H,14H2,1-3H3,(H,30,31)
InChIKeyCYOMBCPRMVXQCN-UHFFFAOYSA-N
XLogP5.04
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.38
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023
3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972578
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972541
2-(1-benzothiophen-3-ylmethyl)-3-(4-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972583
(3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 92692946
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478646
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7023237
2-(2-methylpropyl)-1-oxo-3-pyridin-4-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579660

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139972504) is 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid is COc1cc(CN2C(=O)c3ccccc3C(C(=O)O)C2c2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is CYOMBCPRMVXQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO6/c1-32-20-12-15(13-21(33-2)24(20)34-3)14-28-23(16-8-10-17(27)11-9-16)22(26(30)31)18-6-4-5-7-19(18)25(28)29/h4-13,22-23H,14H2,1-3H3,(H,30,31).
What are the key properties of 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 526.38 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139972504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).