(3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol

C36H40Cl2N4O8 — CID 154947234

IUPAC(3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CN5CC(O)[C@@H](O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(O)[C@@H](O)C1
InChIInChI=1S/C36H40Cl2N4O8/c1-47-35-21(13-41-15-27(43)28(44)16-41)9-11-31(39-35)49-19-23-5-3-7-25(33(23)37)26-8-4-6-24(34(26)38)20-50-32-12-10-22(36(40-32)48-2)14-42-17-29(45)30(46)18-42/h3-12,27-30,43-46H,13-20H2,1-2H3/t27-,28?,29-,30?/m0/s1
InChIKeyWIDKVSFFUREIRC-SUFZYDOPSA-N
MW727.64 g/mol
LogP3.70
Rot. Bonds13

About (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol

(3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol (PubChem CID 154947234) has the molecular formula C36H40Cl2N4O8 and a molecular weight of 727.64 g/mol. Its IUPAC name is (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol
PubChem CID154947234
Molecular FormulaC36H40Cl2N4O8
Molecular Weight727.64 g/mol
Exact Mass726.22
IUPAC Name(3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4ccc(CN5CC(O)[C@@H](O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(O)[C@@H](O)C1
InChIInChI=1S/C36H40Cl2N4O8/c1-47-35-21(13-41-15-27(43)28(44)16-41)9-11-31(39-35)49-19-23-5-3-7-25(33(23)37)26-8-4-6-24(34(26)38)20-50-32-12-10-22(36(40-32)48-2)14-42-17-29(45)30(46)18-42/h3-12,27-30,43-46H,13-20H2,1-2H3/t27-,28?,29-,30?/m0/s1
InChIKeyWIDKVSFFUREIRC-SUFZYDOPSA-N
XLogP3.70
TPSA150.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.64
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol?
The IUPAC name of (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol (CID 154947234) is (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CN5CC(O)[C@@H](O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(O)[C@@H](O)C1.
What is the InChIKey of (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol?
The InChIKey is WIDKVSFFUREIRC-SUFZYDOPSA-N. The full InChI is InChI=1S/C36H40Cl2N4O8/c1-47-35-21(13-41-15-27(43)28(44)16-41)9-11-31(39-35)49-19-23-5-3-7-25(33(23)37)26-8-4-6-24(34(26)38)20-50-32-12-10-22(36(40-32)48-2)14-42-17-29(45)30(46)18-42/h3-12,27-30,43-46H,13-20H2,1-2H3/t27-,28?,29-,30?/m0/s1.
What are the key properties of (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol?
(3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol has a molecular weight of 727.64 g/mol, XLogP of 3.70, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[5-[[(3S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 154947234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).