1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid

C35H43ClN2O9 — CID 166471467

About 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid

1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 166471467) has the molecular formula C35H43ClN2O9 and a molecular weight of 671.19 g/mol. Its IUPAC name is 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid
• PubChem CID: 166471467
• Molecular Formula: C35H43ClN2O9
• Molecular Weight: 671.19 g/mol
• Exact Mass: 670.27
• IUPAC Name: 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid
• SMILES: Cc1c(COc2cc(OCCN3CCC(O)(C(=O)O)CC3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H43ClN2O9/c1-23-25(4-3-5-27(23)24-6-7-29-32(17-24)46-15-14-45-29)20-47-31-18-30(26(16-28(31)36)19-37-34(2,21-39)22-40)44-13-12-38-10-8-35(43,9-11-38)33(41)42/h3-7,16-18,37,39-40,43H,8-15,19-22H2,1-2H3,(H,41,42)
• InChIKey: STIQHNONIPOCFM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 150.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.19
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid (CID 166471467) is 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid is Cc1c(COc2cc(OCCN3CCC(O)(C(=O)O)CC3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid?

The InChIKey is STIQHNONIPOCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN2O9/c1-23-25(4-3-5-27(23)24-6-7-29-32(17-24)46-15-14-45-29)20-47-31-18-30(26(16-28(31)36)19-37-34(2,21-39)22-40)44-13-12-38-10-8-35(43,9-11-38)33(41)42/h3-7,16-18,37,39-40,43H,8-15,19-22H2,1-2H3,(H,41,42).

What are the key properties of 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid?

1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 671.19 g/mol, XLogP of 3.79, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 166471467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).