4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid

C28H29NO5 — CID 24762885

IUPAC4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)N(C(=O)CCC(=O)O)CC2
InChIInChI=1S/C28H29NO5/c1-33-25-17-22-14-15-29(27(30)12-13-28(31)32)24(23(22)18-26(25)34-2)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17-18,24H,12-16H2,1-2H3,(H,31,32)
InChIKeyRMWKQINMOYBWGD-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.90
Rot. Bonds8

About 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid

4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid (PubChem CID 24762885) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
PubChem CID24762885
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)N(C(=O)CCC(=O)O)CC2
InChIInChI=1S/C28H29NO5/c1-33-25-17-22-14-15-29(27(30)12-13-28(31)32)24(23(22)18-26(25)34-2)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17-18,24H,12-16H2,1-2H3,(H,31,32)
InChIKeyRMWKQINMOYBWGD-UHFFFAOYSA-N
XLogP4.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
3-chloro-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948834
2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole
CID 89298283
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 26791547
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846
2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid
CID 6451810
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816
benzyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 68720326
(2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 11236898
(1R)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 102150725

Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid (CID 24762885) is 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid is COc1cc2c(cc1OC)C(Cc1ccc(-c3ccccc3)cc1)N(C(=O)CCC(=O)O)CC2.
What is the InChIKey of 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?
The InChIKey is RMWKQINMOYBWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-33-25-17-22-14-15-29(27(30)12-13-28(31)32)24(23(22)18-26(25)34-2)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17-18,24H,12-16H2,1-2H3,(H,31,32).
What are the key properties of 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?
4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid has a molecular weight of 459.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 24762885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).