3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid

C32H31N5O3S — CID 66547007

About 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid

3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (PubChem CID 66547007) has the molecular formula C32H31N5O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
• PubChem CID: 66547007
• Molecular Formula: C32H31N5O3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.21
• IUPAC Name: 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
• SMILES: Cc1ncc(CN2CCc3cc(COc4c(C)cccc4-c4cccc(-c5ncc(C(=O)O)n5C)n4)ccc3C2)s1
• InChI: InChI=1S/C32H31N5O3S/c1-20-6-4-7-26(27-8-5-9-28(35-27)31-34-16-29(32(38)39)36(31)3)30(20)40-19-22-10-11-24-17-37(13-12-23(24)14-22)18-25-15-33-21(2)41-25/h4-11,14-16H,12-13,17-19H2,1-3H3,(H,38,39)
• InChIKey: PYDSHNUMAYTGGU-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?

The IUPAC name of 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (CID 66547007) is 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?

The canonical SMILES for 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is Cc1ncc(CN2CCc3cc(COc4c(C)cccc4-c4cccc(-c5ncc(C(=O)O)n5C)n4)ccc3C2)s1.

What is the InChIKey of 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?

The InChIKey is PYDSHNUMAYTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3S/c1-20-6-4-7-26(27-8-5-9-28(35-27)31-34-16-29(32(38)39)36(31)3)30(20)40-19-22-10-11-24-17-37(13-12-23(24)14-22)18-25-15-33-21(2)41-25/h4-11,14-16H,12-13,17-19H2,1-3H3,(H,38,39).

What are the key properties of 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?

3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid has a molecular weight of 565.70 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[6-[3-methyl-2-[[2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 66547007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).