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

C32H46N4O5 — CID 123677049

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

2-[1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 123677049) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is 2-[1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid
• PubChem CID: 123677049
• Molecular Formula: C32H46N4O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.35
• IUPAC Name: 2-[1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid
• SMILES: COc1cc(N2CCC(Oc3ccc(N4CC(OC)C(C)C4CC(=O)O)cn3)C(C)C2)c(C2CCCC2(C)C)cn1
• InChI: InChI=1S/C32H46N4O5/c1-20-18-35(26-14-30(40-6)34-17-23(26)24-8-7-12-32(24,3)4)13-11-27(20)41-29-10-9-22(16-33-29)36-19-28(39-5)21(2)25(36)15-31(37)38/h9-10,14,16-17,20-21,24-25,27-28H,7-8,11-13,15,18-19H2,1-6H3,(H,37,38)
• InChIKey: AEWYRGVOHKDYNZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid (CID 123677049) is 2-[1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid.

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

The canonical SMILES for 2-[1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4CC(OC)C(C)C4CC(=O)O)cn3)C(C)C2)c(C2CCCC2(C)C)cn1.

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

The InChIKey is AEWYRGVOHKDYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-20-18-35(26-14-30(40-6)34-17-23(26)24-8-7-12-32(24,3)4)13-11-27(20)41-29-10-9-22(16-33-29)36-19-28(39-5)21(2)25(36)15-31(37)38/h9-10,14,16-17,20-21,24-25,27-28H,7-8,11-13,15,18-19H2,1-6H3,(H,37,38).

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

2-[1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 566.74 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 123677049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).