(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H43N3O5 — CID 146277561

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277561) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146277561
• Molecular Formula: C33H43N3O5
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.32
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OC[C@@H](C)Oc3ccccc3)nc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H43N3O5/c1-22(40-25-11-9-8-10-12-25)21-39-27-14-13-24(19-35-27)26-20-34-23(2)28(30(31(37)38)41-32(3,4)5)29(26)36-17-15-33(6,7)16-18-36/h8-14,19-20,22,30H,15-18,21H2,1-7H3,(H,37,38)/t22-,30+/m1/s1
• InChIKey: VZAIFLUOEWCJIM-RCRUUEGKSA-N
• XLogP: 6.87
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277561) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-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-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OC[C@@H](C)Oc3ccccc3)nc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is VZAIFLUOEWCJIM-RCRUUEGKSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-22(40-25-11-9-8-10-12-25)21-39-27-14-13-24(19-35-27)26-20-34-23(2)28(30(31(37)38)41-32(3,4)5)29(26)36-17-15-33(6,7)16-18-36/h8-14,19-20,22,30H,15-18,21H2,1-7H3,(H,37,38)/t22-,30+/m1/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 561.72 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 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-methyl-5-[6-[(2R)-2-phenoxypropoxy]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146277561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).