2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid

C117H121N11O12S2 — CID 161375282

About 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid

2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 161375282) has the molecular formula C117H121N11O12S2 and a molecular weight of 1937.45 g/mol. Its IUPAC name is 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid
• PubChem CID: 161375282
• Molecular Formula: C117H121N11O12S2
• Molecular Weight: 1937.45 g/mol
• Exact Mass: 1935.86
• IUPAC Name: 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3csc(C(=O)O)c3C)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-c3csc(C(=O)O)c3C)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1
• InChI: InChI=1S/C30H30N2O3S.C29H30N4O3.C29H33N3O3.C29H28N2O3S/c1-18-8-11-28(35-16-22-10-9-21-15-32(4)13-12-23(21)19(22)2)24(14-18)26-6-5-7-27(31-26)25-17-36-29(20(25)3)30(33)34;1-18-8-11-27(36-17-21-10-9-20-16-32(3)13-12-22(20)19(21)2)23(14-18)24-6-5-7-25(31-24)28-30-15-26(29(34)35)33(28)4;1-20-6-9-27(35-19-21-7-8-24-18-31(2)13-10-23(24)17-21)25(16-20)26-4-3-5-28(30-26)32-14-11-22(12-15-32)29(33)34;1-18-7-10-27(34-16-20-8-9-22-15-31(3)12-11-21(22)14-20)23(13-18)25-5-4-6-26(30-25)24-17-35-28(19(24)2)29(32)33/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,33,34);5-11,14-15H,12-13,16-17H2,1-4H3,(H,34,35);3-9,16-17,22H,10-15,18-19H2,1-2H3,(H,33,34);4-10,13-14,17H,11-12,15-16H2,1-3H3,(H,32,33)
• InChIKey: VQZOACQLOKYNCN-UHFFFAOYSA-N
• XLogP: 22.98
• TPSA: 271.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.45
LogP ≤ 5	22.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid?

The IUPAC name of 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid (CID 161375282) is 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid?

The canonical SMILES for 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3csc(C(=O)O)c3C)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-c3csc(C(=O)O)c3C)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1.

What is the InChIKey of 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid?

The InChIKey is VQZOACQLOKYNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3S.C29H30N4O3.C29H33N3O3.C29H28N2O3S/c1-18-8-11-28(35-16-22-10-9-21-15-32(4)13-12-23(21)19(22)2)24(14-18)26-6-5-7-27(31-26)25-17-36-29(20(25)3)30(33)34;1-18-8-11-27(36-17-21-10-9-20-16-32(3)13-12-22(20)19(21)2)23(14-18)24-6-5-7-25(31-24)28-30-15-26(29(34)35)33(28)4;1-20-6-9-27(35-19-21-7-8-24-18-31(2)13-10-23(24)17-21)25(16-20)26-4-3-5-28(30-26)32-14-11-22(12-15-32)29(33)34;1-18-7-10-27(34-16-20-8-9-22-15-31(3)12-11-21(22)14-20)23(13-18)25-5-4-6-26(30-25)24-17-35-28(19(24)2)29(32)33/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,33,34);5-11,14-15H,12-13,16-17H2,1-4H3,(H,34,35);3-9,16-17,22H,10-15,18-19H2,1-2H3,(H,33,34);4-10,13-14,17H,11-12,15-16H2,1-3H3,(H,32,33).

What are the key properties of 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid?

2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 1937.45 g/mol, XLogP of 22.98, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;4-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylthiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;3-methyl-4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 161375282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).