4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid

C28H25N3O3 — CID 129455847

IUPAC4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid
SMILESCOc1cccc([C@H]2c3ccccc3CCN2c2ncc(C(=O)O)c(Cc3ccccc3)n2)c1
InChIInChI=1S/C28H25N3O3/c1-34-22-12-7-11-21(17-22)26-23-13-6-5-10-20(23)14-15-31(26)28-29-18-24(27(32)33)25(30-28)16-19-8-3-2-4-9-19/h2-13,17-18,26H,14-16H2,1H3,(H,32,33)/t26-/m0/s1
InChIKeyJRLDBUDVDUYYHK-SANMLTNESA-N
MW451.53 g/mol
LogP4.93
Rot. Bonds6

About 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid

4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid (PubChem CID 129455847) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid
PubChem CID129455847
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid
SMILESCOc1cccc([C@H]2c3ccccc3CCN2c2ncc(C(=O)O)c(Cc3ccccc3)n2)c1
InChIInChI=1S/C28H25N3O3/c1-34-22-12-7-11-21(17-22)26-23-13-6-5-10-20(23)14-15-31(26)28-29-18-24(27(32)33)25(30-28)16-19-8-3-2-4-9-19/h2-13,17-18,26H,14-16H2,1H3,(H,32,33)/t26-/m0/s1
InChIKeyJRLDBUDVDUYYHK-SANMLTNESA-N
XLogP4.93
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic 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

(1S)-N-[(3-methoxyphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 168865360
1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one
CID 141355322
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165855
4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 110161731
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 125005632
(4-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400524
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 46976978
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(1R)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92626491
6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 18172420
1-(3-fluorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 13467513
2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455728

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid (CID 129455847) is 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid is COc1cccc([C@H]2c3ccccc3CCN2c2ncc(C(=O)O)c(Cc3ccccc3)n2)c1.
What is the InChIKey of 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid?
The InChIKey is JRLDBUDVDUYYHK-SANMLTNESA-N. The full InChI is InChI=1S/C28H25N3O3/c1-34-22-12-7-11-21(17-22)26-23-13-6-5-10-20(23)14-15-31(26)28-29-18-24(27(32)33)25(30-28)16-19-8-3-2-4-9-19/h2-13,17-18,26H,14-16H2,1H3,(H,32,33)/t26-/m0/s1.
What are the key properties of 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid?
4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid has a molecular weight of 451.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 129455847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).