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

C33H43N3O4 — CID 118307705

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-3-ylethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307705) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-3-ylethoxy)phenyl]-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-[4-(2-pyridin-3-ylethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118307705
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-3-ylethoxy)phenyl]-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-c1ccc(OCCc2cccnc2)cc1
• InChI: InChI=1S/C33H43N3O4/c1-22-27(25-10-12-26(13-11-25)39-20-14-24-9-8-17-34-21-24)29(36-18-15-33(6,7)16-19-36)28(23(2)35-22)30(31(37)38)40-32(3,4)5/h8-13,17,21,30H,14-16,18-20H2,1-7H3,(H,37,38)/t30-/m0/s1
• InChIKey: LGNUOOIRXNXKER-PMERELPUSA-N
• XLogP: 6.95
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-3-ylethoxy)phenyl]-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-[4-(2-pyridin-3-ylethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307705) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-3-ylethoxy)phenyl]-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-[4-(2-pyridin-3-ylethoxy)phenyl]-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-[4-(2-pyridin-3-ylethoxy)phenyl]-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-c1ccc(OCCc2cccnc2)cc1.

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

The InChIKey is LGNUOOIRXNXKER-PMERELPUSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-22-27(25-10-12-26(13-11-25)39-20-14-24-9-8-17-34-21-24)29(36-18-15-33(6,7)16-19-36)28(23(2)35-22)30(31(37)38)40-32(3,4)5/h8-13,17,21,30H,14-16,18-20H2,1-7H3,(H,37,38)/t30-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-3-ylethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 545.72 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-3-ylethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).