2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid

C25H33ClN4O4 — CID 123350042

About 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid

2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid (PubChem CID 123350042) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid
• PubChem CID: 123350042
• Molecular Formula: C25H33ClN4O4
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.22
• IUPAC Name: 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid
• SMILES: COc1cc(N2CCC(Oc3ccc(N4CC(C)(C)CC4CC(=O)O)cn3)C(C)C2)c(Cl)cn1
• InChI: InChI=1S/C25H33ClN4O4/c1-16-14-29(20-10-23(33-4)28-13-19(20)26)8-7-21(16)34-22-6-5-17(12-27-22)30-15-25(2,3)11-18(30)9-24(31)32/h5-6,10,12-13,16,18,21H,7-9,11,14-15H2,1-4H3,(H,31,32)
• InChIKey: RXRAAPZDCBHJMY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid (CID 123350042) is 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4CC(C)(C)CC4CC(=O)O)cn3)C(C)C2)c(Cl)cn1.

What is the InChIKey of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid?

The InChIKey is RXRAAPZDCBHJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-16-14-29(20-10-23(33-4)28-13-19(20)26)8-7-21(16)34-22-6-5-17(12-27-22)30-15-25(2,3)11-18(30)9-24(31)32/h5-6,10,12-13,16,18,21H,7-9,11,14-15H2,1-4H3,(H,31,32).

What are the key properties of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid?

2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid has a molecular weight of 489.02 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 123350042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).