3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid

C38H41ClN2O8S — CID 166471377

About 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid

3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid (PubChem CID 166471377) has the molecular formula C38H41ClN2O8S and a molecular weight of 721.27 g/mol. Its IUPAC name is 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid.

Molecular Properties

• Compound Name: 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid
• PubChem CID: 166471377
• Molecular Formula: C38H41ClN2O8S
• Molecular Weight: 721.27 g/mol
• Exact Mass: 720.23
• IUPAC Name: 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(SCCC(=O)O)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.O=CO
• InChI: InChI=1S/C37H39ClN2O6S.CH2O2/c1-25-28(6-5-7-31(25)27-8-9-33-36(18-27)44-14-13-43-33)24-46-35-19-34(29(17-32(35)38)22-40-11-3-2-4-12-40)45-23-26-16-30(21-39-20-26)47-15-10-37(41)42;2-1-3/h5-9,16-21H,2-4,10-15,22-24H2,1H3,(H,41,42);1H,(H,2,3)
• InChIKey: MSGRHBAIYZMJRF-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 127.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.27
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid?

The IUPAC name of 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid (CID 166471377) is 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid.

What is the SMILES notation for 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid?

The canonical SMILES for 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid is Cc1c(COc2cc(OCc3cncc(SCCC(=O)O)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.O=CO.

What is the InChIKey of 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid?

The InChIKey is MSGRHBAIYZMJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN2O6S.CH2O2/c1-25-28(6-5-7-31(25)27-8-9-33-36(18-27)44-14-13-43-33)24-46-35-19-34(29(17-32(35)38)22-40-11-3-2-4-12-40)45-23-26-16-30(21-39-20-26)47-15-10-37(41)42;2-1-3/h5-9,16-21H,2-4,10-15,22-24H2,1H3,(H,41,42);1H,(H,2,3).

What are the key properties of 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid?

3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid has a molecular weight of 721.27 g/mol, XLogP of 7.89, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid is sourced from PubChem (CID 166471377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).