2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

C29H43N3O4 — CID 135206655

About 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135206655) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 135206655
• Molecular Formula: C29H43N3O4
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.33
• IUPAC Name: 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
• SMILES: CCCCOC(C(=O)O)c1c(C)ncc(-c2ccc([C@@H](O)CC(C)C)nc2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C29H43N3O4/c1-7-8-15-36-27(28(34)35)25-20(4)30-18-22(26(25)32-13-11-29(5,6)12-14-32)21-9-10-23(31-17-21)24(33)16-19(2)3/h9-10,17-19,24,27,33H,7-8,11-16H2,1-6H3,(H,34,35)/t24-,27?/m0/s1
• InChIKey: NUVIVVFQTMPEAP-BXXZMZEQSA-N
• XLogP: 6.10
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (CID 135206655) is 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is CCCCOC(C(=O)O)c1c(C)ncc(-c2ccc([C@@H](O)CC(C)C)nc2)c1N1CCC(C)(C)CC1.

What is the InChIKey of 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The InChIKey is NUVIVVFQTMPEAP-BXXZMZEQSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-7-8-15-36-27(28(34)35)25-20(4)30-18-22(26(25)32-13-11-29(5,6)12-14-32)21-9-10-23(31-17-21)24(33)16-19(2)3/h9-10,17-19,24,27,33H,7-8,11-16H2,1-6H3,(H,34,35)/t24-,27?/m0/s1.

What are the key properties of 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 497.68 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[(1S)-1-hydroxy-3-methylbutyl]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135206655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).