4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile

C36H38ClN3O8 — CID 155375258

IUPAC4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1c(COc2cc(OCc3ccnc(C#N)c3)c(CNC[C@H](O)C[C@H](O)[C@H](O)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C36H38ClN3O8/c1-22-25(3-2-4-29(22)24-5-6-33-36(13-24)46-10-9-45-33)21-48-35-15-34(47-20-23-7-8-40-27(11-23)16-38)26(12-30(35)37)17-39-18-28(42)14-31(43)32(44)19-41/h2-8,11-13,15,28,31-32,39,41-44H,9-10,14,17-21H2,1H3/t28-,31+,32-/m1/s1
InChIKeyGNXUSVPEGBBBET-FZPFXXBJSA-N
MW676.17 g/mol
LogP4.07
Rot. Bonds15

About 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile

4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 155375258) has the molecular formula C36H38ClN3O8 and a molecular weight of 676.17 g/mol. Its IUPAC name is 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile
PubChem CID155375258
Molecular FormulaC36H38ClN3O8
Molecular Weight676.17 g/mol
Exact Mass675.23
IUPAC Name4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1c(COc2cc(OCc3ccnc(C#N)c3)c(CNC[C@H](O)C[C@H](O)[C@H](O)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C36H38ClN3O8/c1-22-25(3-2-4-29(22)24-5-6-33-36(13-24)46-10-9-45-33)21-48-35-15-34(47-20-23-7-8-40-27(11-23)16-38)26(12-30(35)37)17-39-18-28(42)14-31(43)32(44)19-41/h2-8,11-13,15,28,31-32,39,41-44H,9-10,14,17-21H2,1H3/t28-,31+,32-/m1/s1
InChIKeyGNXUSVPEGBBBET-FZPFXXBJSA-N
XLogP4.07
TPSA166.55 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.17
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(3-methylphenyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol
CID 175081444
(2R,3R,4R,5S)-6-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenyl]methylamino]hexane-1,2,3,4,5-pentol
CID 155375232
N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide
CID 144947302
N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide;formic acid
CID 144947301
N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
CID 118434667
3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile
CID 171616719
5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 155375230
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid
CID 118435112
3-[[4-chloro-5-[[3-(3-hydroxyphenyl)-2-methylphenyl]methoxy]-2-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenoxy]methyl]benzonitrile
CID 155367619
1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]cyclopropane-1-carboxylic acid
CID 118434669
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid
CID 118434673
4-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 118435080

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile (CID 155375258) is 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile is Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CNC[C@H](O)C[C@H](O)[C@H](O)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is GNXUSVPEGBBBET-FZPFXXBJSA-N. The full InChI is InChI=1S/C36H38ClN3O8/c1-22-25(3-2-4-29(22)24-5-6-33-36(13-24)46-10-9-45-33)21-48-35-15-34(47-20-23-7-8-40-27(11-23)16-38)26(12-30(35)37)17-39-18-28(42)14-31(43)32(44)19-41/h2-8,11-13,15,28,31-32,39,41-44H,9-10,14,17-21H2,1H3/t28-,31+,32-/m1/s1.
What are the key properties of 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile?
4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 676.17 g/mol, XLogP of 4.07, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R,4S,5R)-2,4,5,6-tetrahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 155375258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).