(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H40N2O4 — CID 118307744

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307744) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118307744
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.30
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1cc(-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)ccc1C
• InChI: InChI=1S/C28H40N2O4/c1-17-10-11-20(16-21(17)33-9)22-18(2)29-19(3)23(25(26(31)32)34-27(4,5)6)24(22)30-14-12-28(7,8)13-15-30/h10-11,16,25H,12-15H2,1-9H3,(H,31,32)/t25-/m0/s1
• InChIKey: KLYNSMKUMYLBEX-VWLOTQADSA-N
• XLogP: 6.25
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307744) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cc(-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)ccc1C.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is KLYNSMKUMYLBEX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-17-10-11-20(16-21(17)33-9)22-18(2)29-19(3)23(25(26(31)32)34-27(4,5)6)24(22)30-14-12-28(7,8)13-15-30/h10-11,16,25H,12-15H2,1-9H3,(H,31,32)/t25-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 468.64 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).