2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid

C40H45ClN4O7S — CID 155367337

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid (PubChem CID 155367337) has the molecular formula C40H45ClN4O7S and a molecular weight of 761.34 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid
• PubChem CID: 155367337
• Molecular Formula: C40H45ClN4O7S
• Molecular Weight: 761.34 g/mol
• Exact Mass: 760.27
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCCN3CCCCC3)CCS(=O)(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C40H45ClN4O7S/c1-29-33(7-5-8-35(29)32-9-10-37-40(21-32)50-17-16-49-37)28-52-39-22-38(51-27-31-19-30(23-42)24-43-25-31)34(20-36(39)41)26-45(15-18-53(46,47)48)14-6-13-44-11-3-2-4-12-44/h5,7-10,19-22,24-25H,2-4,6,11-18,26-28H2,1H3,(H,46,47,48)
• InChIKey: KHSAATINMSXDBR-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 134.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.34
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid (CID 155367337) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCCN3CCCCC3)CCS(=O)(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid?

The InChIKey is KHSAATINMSXDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN4O7S/c1-29-33(7-5-8-35(29)32-9-10-37-40(21-32)50-17-16-49-37)28-52-39-22-38(51-27-31-19-30(23-42)24-43-25-31)34(20-36(39)41)26-45(15-18-53(46,47)48)14-6-13-44-11-3-2-4-12-44/h5,7-10,19-22,24-25H,2-4,6,11-18,26-28H2,1H3,(H,46,47,48).

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid has a molecular weight of 761.34 g/mol, XLogP of 7.08, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-(3-piperidin-1-ylpropyl)amino]ethanesulfonic acid is sourced from PubChem (CID 155367337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).