2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid

C25H32ClN3O5 — CID 144629716

About 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid

2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid (PubChem CID 144629716) has the molecular formula C25H32ClN3O5 and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
• PubChem CID: 144629716
• Molecular Formula: C25H32ClN3O5
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.20
• IUPAC Name: 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
• SMILES: COc1cc(N2CCC(Oc3ccc(N4CC(OC)CC4CC(=O)O)cc3)C(C)C2)c(Cl)cn1
• InChI: InChI=1S/C25H32ClN3O5/c1-16-14-28(22-12-24(33-3)27-13-21(22)26)9-8-23(16)34-19-6-4-17(5-7-19)29-15-20(32-2)10-18(29)11-25(30)31/h4-7,12-13,16,18,20,23H,8-11,14-15H2,1-3H3,(H,30,31)
• InChIKey: ZHGRGAYWQLUIEP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid (CID 144629716) is 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid.

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

The canonical SMILES for 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4CC(OC)CC4CC(=O)O)cc3)C(C)C2)c(Cl)cn1.

What is the InChIKey of 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid?

The InChIKey is ZHGRGAYWQLUIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O5/c1-16-14-28(22-12-24(33-3)27-13-21(22)26)9-8-23(16)34-19-6-4-17(5-7-19)29-15-20(32-2)10-18(29)11-25(30)31/h4-7,12-13,16,18,20,23H,8-11,14-15H2,1-3H3,(H,30,31).

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

2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid has a molecular weight of 490.00 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 144629716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).