2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol

C35H41Cl2N3O8 — CID 162231447

About 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol

2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol (PubChem CID 162231447) has the molecular formula C35H41Cl2N3O8 and a molecular weight of 702.63 g/mol. Its IUPAC name is 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol
• PubChem CID: 162231447
• Molecular Formula: C35H41Cl2N3O8
• Molecular Weight: 702.63 g/mol
• Exact Mass: 701.23
• IUPAC Name: 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNC(CO)CO)c(OC)n4)c3Cl)c2Cl)ccc1CCC(CO)CO
• InChI: InChI=1S/C35H41Cl2N3O8/c1-45-34-23(10-9-22(16-41)17-42)11-13-30(39-34)47-20-25-5-3-7-28(32(25)36)29-8-4-6-26(33(29)37)21-48-31-14-12-24(35(40-31)46-2)15-38-27(18-43)19-44/h3-8,11-14,22,27,38,41-44H,9-10,15-21H2,1-2H3
• InChIKey: ZVMGKKOPVWECTM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 155.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol?

The IUPAC name of 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol (CID 162231447) is 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol.

What is the SMILES notation for 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol?

The canonical SMILES for 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNC(CO)CO)c(OC)n4)c3Cl)c2Cl)ccc1CCC(CO)CO.

What is the InChIKey of 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol?

The InChIKey is ZVMGKKOPVWECTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N3O8/c1-45-34-23(10-9-22(16-41)17-42)11-13-30(39-34)47-20-25-5-3-7-28(32(25)36)29-8-4-6-26(33(29)37)21-48-31-14-12-24(35(40-31)46-2)15-38-27(18-43)19-44/h3-8,11-14,22,27,38,41-44H,9-10,15-21H2,1-2H3.

What are the key properties of 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol?

2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol has a molecular weight of 702.63 g/mol, XLogP of 4.60, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[[2-chloro-3-[2-chloro-3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 162231447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).