(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H40N2O5S — CID 129187754

About (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187754) has the molecular formula C29H40N2O5S and a molecular weight of 528.72 g/mol. Its IUPAC name is (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129187754
• Molecular Formula: C29H40N2O5S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.27
• IUPAC Name: (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(S(=O)(=O)N2CCCCC2)C3)cc1
• InChI: InChI=1S/C29H40N2O5S/c1-19-10-12-22(13-11-19)25-21(3)24-18-31(37(34,35)30-15-8-7-9-16-30)17-14-23(24)20(2)26(25)27(28(32)33)36-29(4,5)6/h10-13,27H,7-9,14-18H2,1-6H3,(H,32,33)/t27-/m0/s1
• InChIKey: MJWMFLIJHAUKAV-MHZLTWQESA-N
• XLogP: 5.31
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187754) is (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(S(=O)(=O)N2CCCCC2)C3)cc1.

What is the InChIKey of (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is MJWMFLIJHAUKAV-MHZLTWQESA-N. The full InChI is InChI=1S/C29H40N2O5S/c1-19-10-12-22(13-11-19)25-21(3)24-18-31(37(34,35)30-15-8-7-9-16-30)17-14-23(24)20(2)26(25)27(28(32)33)36-29(4,5)6/h10-13,27H,7-9,14-18H2,1-6H3,(H,32,33)/t27-/m0/s1.

What are the key properties of (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 528.72 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).