2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid

C43H49ClN4O6 — CID 145296345

About 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid

2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid (PubChem CID 145296345) has the molecular formula C43H49ClN4O6 and a molecular weight of 753.34 g/mol. Its IUPAC name is 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid
• PubChem CID: 145296345
• Molecular Formula: C43H49ClN4O6
• Molecular Weight: 753.34 g/mol
• Exact Mass: 752.33
• IUPAC Name: 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(CC(=O)O)C2)c1C
• InChI: InChI=1S/C43H49ClN4O6/c1-30-34(9-6-10-36(30)37-11-7-12-39(31(37)2)52-18-8-16-48-17-13-43(51,29-48)22-42(49)50)28-54-41-21-40(53-27-33-19-32(23-45)24-46-25-33)35(20-38(41)44)26-47-14-4-3-5-15-47/h6-7,9-12,19-21,24-25,51H,3-5,8,13-18,22,26-29H2,1-2H3,(H,49,50)
• InChIKey: IDLGVCQQAQGMHG-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 128.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.34
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid (CID 145296345) is 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)(CC(=O)O)C2)c1C.

What is the InChIKey of 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid?

The InChIKey is IDLGVCQQAQGMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49ClN4O6/c1-30-34(9-6-10-36(30)37-11-7-12-39(31(37)2)52-18-8-16-48-17-13-43(51,29-48)22-42(49)50)28-54-41-21-40(53-27-33-19-32(23-45)24-46-25-33)35(20-38(41)44)26-47-14-4-3-5-15-47/h6-7,9-12,19-21,24-25,51H,3-5,8,13-18,22,26-29H2,1-2H3,(H,49,50).

What are the key properties of 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid?

2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid has a molecular weight of 753.34 g/mol, XLogP of 7.71, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 145296345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).