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

C43H49ClN4O5 — CID 145296483

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

1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid (PubChem CID 145296483) has the molecular formula C43H49ClN4O5 and a molecular weight of 737.34 g/mol. Its IUPAC name is 1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
• PubChem CID: 145296483
• Molecular Formula: C43H49ClN4O5
• Molecular Weight: 737.34 g/mol
• Exact Mass: 736.34
• IUPAC Name: 1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCCC(C(=O)O)C2)c1C
• InChI: InChI=1S/C43H49ClN4O5/c1-30-35(10-6-12-37(30)38-13-7-14-40(31(38)2)51-19-9-18-48-17-8-11-34(26-48)43(49)50)29-53-42-22-41(52-28-33-20-32(23-45)24-46-25-33)36(21-39(42)44)27-47-15-4-3-5-16-47/h6-7,10,12-14,20-22,24-25,34H,3-5,8-9,11,15-19,26-29H2,1-2H3,(H,49,50)
• InChIKey: OYYVCBCOQNAUAT-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 108.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.34
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid (CID 145296483) is 1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for 1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCCC(C(=O)O)C2)c1C.

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

The InChIKey is OYYVCBCOQNAUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49ClN4O5/c1-30-35(10-6-12-37(30)38-13-7-14-40(31(38)2)51-19-9-18-48-17-8-11-34(26-48)43(49)50)29-53-42-22-41(52-28-33-20-32(23-45)24-46-25-33)36(21-39(42)44)27-47-15-4-3-5-16-47/h6-7,10,12-14,20-22,24-25,34H,3-5,8-9,11,15-19,26-29H2,1-2H3,(H,49,50).

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

1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid has a molecular weight of 737.34 g/mol, XLogP of 8.60, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 145296483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).