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

C30H45N3O5 — CID 146277375

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277375) has the molecular formula C30H45N3O5 and a molecular weight of 527.71 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146277375
• Molecular Formula: C30H45N3O5
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.34
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COCCCCCOc1ccc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)nc1
• InChI: InChI=1S/C30H45N3O5/c1-21-25(27(28(34)35)38-29(2,3)4)26(33-15-13-30(5,6)14-16-33)23(20-31-21)24-12-11-22(19-32-24)37-18-10-8-9-17-36-7/h11-12,19-20,27H,8-10,13-18H2,1-7H3,(H,34,35)/t27-/m0/s1
• InChIKey: OJBKXYHDQUNXRE-MHZLTWQESA-N
• XLogP: 6.21
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277375) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-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-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COCCCCCOc1ccc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)nc1.

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

The InChIKey is OJBKXYHDQUNXRE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H45N3O5/c1-21-25(27(28(34)35)38-29(2,3)4)26(33-15-13-30(5,6)14-16-33)23(20-31-21)24-12-11-22(19-32-24)37-18-10-8-9-17-36-7/h11-12,19-20,27H,8-10,13-18H2,1-7H3,(H,34,35)/t27-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 527.71 g/mol, XLogP of 6.21, 12 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)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146277375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).