2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H30Cl2FN3O5 — CID 171743375

IUPAC2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1cc(Cl)ccc1COc1cc2c(cc1Cl)CCN(Cc1nc3c(F)cc(C(=O)O)cc3n1C[C@@H]1CCO1)[C@H]2C
InChIInChI=1S/C31H30Cl2FN3O5/c1-17-23-13-28(42-16-19-3-4-21(32)12-27(19)40-2)24(33)9-18(23)5-7-36(17)15-29-35-30-25(34)10-20(31(38)39)11-26(30)37(29)14-22-6-8-41-22/h3-4,9-13,17,22H,5-8,14-16H2,1-2H3,(H,38,39)/t17-,22-/m0/s1
InChIKeyWXKMKDXEXJNZAX-JTSKRJEESA-N
MW614.50 g/mol
LogP6.68
Rot. Bonds9

About 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171743375) has the molecular formula C31H30Cl2FN3O5 and a molecular weight of 614.50 g/mol. Its IUPAC name is 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID171743375
Molecular FormulaC31H30Cl2FN3O5
Molecular Weight614.50 g/mol
Exact Mass613.15
IUPAC Name2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1cc(Cl)ccc1COc1cc2c(cc1Cl)CCN(Cc1nc3c(F)cc(C(=O)O)cc3n1C[C@@H]1CCO1)[C@H]2C
InChIInChI=1S/C31H30Cl2FN3O5/c1-17-23-13-28(42-16-19-3-4-21(32)12-27(19)40-2)24(33)9-18(23)5-7-36(17)15-29-35-30-25(34)10-20(31(38)39)11-26(30)37(29)14-22-6-8-41-22/h3-4,9-13,17,22H,5-8,14-16H2,1-2H3,(H,38,39)/t17-,22-/m0/s1
InChIKeyWXKMKDXEXJNZAX-JTSKRJEESA-N
XLogP6.68
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.50
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-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

2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743123
2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 171743138
2-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743265
7-fluoro-2-[[(1S)-7-[(4-fluorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743113
2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 170343251
2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743358
2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743305
2-[[(1S)-6-chloro-7-[(4-chloro-2,6-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743354
2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175910607
2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743222
2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171826944
2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170938279

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171743375) is 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1cc(Cl)ccc1COc1cc2c(cc1Cl)CCN(Cc1nc3c(F)cc(C(=O)O)cc3n1C[C@@H]1CCO1)[C@H]2C.
What is the InChIKey of 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is WXKMKDXEXJNZAX-JTSKRJEESA-N. The full InChI is InChI=1S/C31H30Cl2FN3O5/c1-17-23-13-28(42-16-19-3-4-21(32)12-27(19)40-2)24(33)9-18(23)5-7-36(17)15-29-35-30-25(34)10-20(31(38)39)11-26(30)37(29)14-22-6-8-41-22/h3-4,9-13,17,22H,5-8,14-16H2,1-2H3,(H,38,39)/t17-,22-/m0/s1.
What are the key properties of 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 614.50 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171743375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).