(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H52N6O3S — CID 138648515

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 138648515) has the molecular formula C35H52N6O3S and a molecular weight of 636.91 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 138648515
• Molecular Formula: C35H52N6O3S
• Molecular Weight: 636.91 g/mol
• Exact Mass: 636.38
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1n[nH]nc1S(C)(C)C)C2
• InChI: InChI=1S/C35H52N6O3S/c1-22-28(25-11-12-26-20-40(16-13-24(26)19-25)21-27-32(38-39-37-27)45(8,9)10)30(41-17-14-35(6,7)15-18-41)29(23(2)36-22)31(33(42)43)44-34(3,4)5/h11-12,19,31H,13-18,20-21H2,1-10H3,(H,42,43)(H,37,38,39)/t31-/m0/s1
• InChIKey: UQNLIACRMQJCIS-HKBQPEDESA-N
• XLogP: 6.66
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.91
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 138648515) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(Cc1n[nH]nc1S(C)(C)C)C2.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is UQNLIACRMQJCIS-HKBQPEDESA-N. The full InChI is InChI=1S/C35H52N6O3S/c1-22-28(25-11-12-26-20-40(16-13-24(26)19-25)21-27-32(38-39-37-27)45(8,9)10)30(41-17-14-35(6,7)15-18-41)29(23(2)36-22)31(33(42)43)44-34(3,4)5/h11-12,19,31H,13-18,20-21H2,1-10H3,(H,42,43)(H,37,38,39)/t31-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 636.91 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[5-(trimethyl-λ4-sulfanyl)-2H-triazol-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 138648515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).