2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C27H32N2O7 — CID 143726285

IUPAC2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCC(=O)N1CCC(Oc2ccc(Cc3cc([C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)ccc3C#N)cc2)CC1
InChIInChI=1S/C27H32N2O7/c1-16(31)29-10-8-22(9-11-29)35-21-6-2-17(3-7-21)12-20-13-18(4-5-19(20)14-28)27-26(34)25(33)24(32)23(15-30)36-27/h2-7,13,22-27,30,32-34H,8-12,15H2,1H3/t23?,24-,25+,26?,27+/m1/s1
InChIKeyYAOQZNRKSDYIAE-FKZGWMAPSA-N
MW496.56 g/mol
LogP1.05
Rot. Bonds6

About 2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 143726285) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID143726285
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCC(=O)N1CCC(Oc2ccc(Cc3cc([C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)ccc3C#N)cc2)CC1
InChIInChI=1S/C27H32N2O7/c1-16(31)29-10-8-22(9-11-29)35-21-6-2-17(3-7-21)12-20-13-18(4-5-19(20)14-28)27-26(34)25(33)24(32)23(15-30)36-27/h2-7,13,22-27,30,32-34H,8-12,15H2,1H3/t23?,24-,25+,26?,27+/m1/s1
InChIKeyYAOQZNRKSDYIAE-FKZGWMAPSA-N
XLogP1.05
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862817
2-[(4-propan-2-yloxyphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 59346346
2-[[4-(hydroxymethyl)phenyl]methyl]-4-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143574228
2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143526179
2-benzyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771636
2-[[4-(2-hydroxy-2-methylpropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771687
2-[[4-(2-methylcyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 154984573
2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862899
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 158748985
2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24867204
(2S,3R,4R,5S,6R)-2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 143419862
2-[[4-(1-hydroxycyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862894

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 143726285) is 2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is CC(=O)N1CCC(Oc2ccc(Cc3cc([C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)ccc3C#N)cc2)CC1.
What is the InChIKey of 2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is YAOQZNRKSDYIAE-FKZGWMAPSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-16(31)29-10-8-22(9-11-29)35-21-6-2-17(3-7-21)12-20-13-18(4-5-19(20)14-28)27-26(34)25(33)24(32)23(15-30)36-27/h2-7,13,22-27,30,32-34H,8-12,15H2,1H3/t23?,24-,25+,26?,27+/m1/s1.
What are the key properties of 2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 496.56 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 143726285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).