2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid

C101H107N13O10S — CID 157082793

About 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid

2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (PubChem CID 157082793) has the molecular formula C101H107N13O10S and a molecular weight of 1695.11 g/mol. Its IUPAC name is 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
• PubChem CID: 157082793
• Molecular Formula: C101H107N13O10S
• Molecular Weight: 1695.11 g/mol
• Exact Mass: 1693.80
• IUPAC Name: 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
• SMILES: Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCCCCC1)C2.Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCCOC1)C2.Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(Cc1nc3c(s1)CCCC3)C2
• InChI: InChI=1S/C35H35N5O3S.C34H38N4O3.C32H34N4O4/c1-22-7-5-8-26(27-10-6-11-29(37-27)34-36-18-30(35(41)42)39(34)2)33(22)43-21-23-13-14-25-19-40(16-15-24(25)17-23)20-32-38-28-9-3-4-12-31(28)44-32;1-23-9-7-12-28(29-13-8-14-30(36-29)33-35-20-31(34(39)40)37(33)2)32(23)41-22-24-15-16-26-21-38(18-17-25(26)19-24)27-10-5-3-4-6-11-27;1-21-6-3-8-26(27-9-4-10-28(34-27)31-33-17-29(32(37)38)35(31)2)30(21)40-19-22-11-12-24-18-36(14-13-23(24)16-22)25-7-5-15-39-20-25/h5-8,10-11,13-14,17-18H,3-4,9,12,15-16,19-21H2,1-2H3,(H,41,42);7-9,12-16,19-20,27H,3-6,10-11,17-18,21-22H2,1-2H3,(H,39,40);3-4,6,8-12,16-17,25H,5,7,13-15,18-20H2,1-2H3,(H,37,38)
• InChIKey: ADTAJHPWWJVLMD-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 263.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.11
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?

The IUPAC name of 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (CID 157082793) is 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?

The canonical SMILES for 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCCCCC1)C2.Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCCOC1)C2.Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(Cc1nc3c(s1)CCCC3)C2.

What is the InChIKey of 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?

The InChIKey is ADTAJHPWWJVLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O3S.C34H38N4O3.C32H34N4O4/c1-22-7-5-8-26(27-10-6-11-29(37-27)34-36-18-30(35(41)42)39(34)2)33(22)43-21-23-13-14-25-19-40(16-15-24(25)17-23)20-32-38-28-9-3-4-12-31(28)44-32;1-23-9-7-12-28(29-13-8-14-30(36-29)33-35-20-31(34(39)40)37(33)2)32(23)41-22-24-15-16-26-21-38(18-17-25(26)19-24)27-10-5-3-4-6-11-27;1-21-6-3-8-26(27-9-4-10-28(34-27)31-33-17-29(32(37)38)35(31)2)30(21)40-19-22-11-12-24-18-36(14-13-23(24)16-22)25-7-5-15-39-20-25/h5-8,10-11,13-14,17-18H,3-4,9,12,15-16,19-21H2,1-2H3,(H,41,42);7-9,12-16,19-20,27H,3-6,10-11,17-18,21-22H2,1-2H3,(H,39,40);3-4,6,8-12,16-17,25H,5,7,13-15,18-20H2,1-2H3,(H,37,38).

What are the key properties of 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?

2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid has a molecular weight of 1695.11 g/mol, XLogP of 18.72, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[3-methyl-2-[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 157082793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).