3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane

C95H116N10O18 — CID 157333495

IUPAC3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane
SMILESC.CC(=O)c1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1CCC#N.CC(=O)c1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1CCN1CCCC1.CC(=O)c1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1CCO.COCCc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc(O)c1C(C)=O
InChIInChI=1S/C26H33N3O4.C23H25N3O4.C23H28N2O5.C22H26N2O5.CH4/c1-19(30)25-23(31)10-6-11-24(25)33-18-20-8-2-3-16-29(20)26(32)21-9-7-13-27-22(21)12-17-28-14-4-5-15-28;1-16(27)22-20(28)10-4-11-21(22)30-15-17-7-2-3-14-26(17)23(29)18-8-6-13-25-19(18)9-5-12-24;1-16(26)22-20(27)9-5-10-21(22)30-15-17-7-3-4-13-25(17)23(28)18-8-6-12-24-19(18)11-14-29-2;1-15(26)21-19(27)8-4-9-20(21)29-14-16-6-2-3-12-24(16)22(28)17-7-5-11-23-18(17)10-13-25;/h6-7,9-11,13,20,31H,2-5,8,12,14-18H2,1H3;4,6,8,10-11,13,17,28H,2-3,5,7,9,14-15H2,1H3;5-6,8-10,12,17,27H,3-4,7,11,13-15H2,1-2H3;4-5,7-9,11,16,25,27H,2-3,6,10,12-14H2,1H3;1H4/t20-;2*17-;16-;/m0000./s1
InChIKeyBFOHWEIWULVLNB-DPVFSTBASA-N
MW1686.02 g/mol
LogP13.71
Rot. Bonds30

About 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane

3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane (PubChem CID 157333495) has the molecular formula C95H116N10O18 and a molecular weight of 1686.02 g/mol. Its IUPAC name is 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane.

Molecular Properties

Compound Name3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane
PubChem CID157333495
Molecular FormulaC95H116N10O18
Molecular Weight1686.02 g/mol
Exact Mass1684.85
IUPAC Name3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane
SMILESC.CC(=O)c1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1CCC#N.CC(=O)c1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1CCN1CCCC1.CC(=O)c1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1CCO.COCCc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc(O)c1C(C)=O
InChIInChI=1S/C26H33N3O4.C23H25N3O4.C23H28N2O5.C22H26N2O5.CH4/c1-19(30)25-23(31)10-6-11-24(25)33-18-20-8-2-3-16-29(20)26(32)21-9-7-13-27-22(21)12-17-28-14-4-5-15-28;1-16(27)22-20(28)10-4-11-21(22)30-15-17-7-2-3-14-26(17)23(29)18-8-6-13-25-19(18)9-5-12-24;1-16(26)22-20(27)9-5-10-21(22)30-15-17-7-3-4-13-25(17)23(28)18-8-6-12-24-19(18)11-14-29-2;1-15(26)21-19(27)8-4-9-20(21)29-14-16-6-2-3-12-24(16)22(28)17-7-5-11-23-18(17)10-13-25;/h6-7,9-11,13,20,31H,2-5,8,12,14-18H2,1H3;4,6,8,10-11,13,17,28H,2-3,5,7,9,14-15H2,1H3;5-6,8-10,12,17,27H,3-4,7,11,13-15H2,1-2H3;4-5,7-9,11,16,25,27H,2-3,6,10,12-14H2,1H3;1H4/t20-;2*17-;16-;/m0000./s1
InChIKeyBFOHWEIWULVLNB-DPVFSTBASA-N
XLogP13.71
TPSA375.41 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.02
LogP ≤ 513.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane?
The IUPAC name of 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane (CID 157333495) is 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane.
What is the SMILES notation for 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane?
The canonical SMILES for 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane is C.CC(=O)c1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1CCC#N.CC(=O)c1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1CCN1CCCC1.CC(=O)c1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1cccnc1CCO.COCCc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc(O)c1C(C)=O.
What is the InChIKey of 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane?
The InChIKey is BFOHWEIWULVLNB-DPVFSTBASA-N. The full InChI is InChI=1S/C26H33N3O4.C23H25N3O4.C23H28N2O5.C22H26N2O5.CH4/c1-19(30)25-23(31)10-6-11-24(25)33-18-20-8-2-3-16-29(20)26(32)21-9-7-13-27-22(21)12-17-28-14-4-5-15-28;1-16(27)22-20(28)10-4-11-21(22)30-15-17-7-2-3-14-26(17)23(29)18-8-6-13-25-19(18)9-5-12-24;1-16(26)22-20(27)9-5-10-21(22)30-15-17-7-3-4-13-25(17)23(28)18-8-6-12-24-19(18)11-14-29-2;1-15(26)21-19(27)8-4-9-20(21)29-14-16-6-2-3-12-24(16)22(28)17-7-5-11-23-18(17)10-13-25;/h6-7,9-11,13,20,31H,2-5,8,12,14-18H2,1H3;4,6,8,10-11,13,17,28H,2-3,5,7,9,14-15H2,1H3;5-6,8-10,12,17,27H,3-4,7,11,13-15H2,1-2H3;4-5,7-9,11,16,25,27H,2-3,6,10,12-14H2,1H3;1H4/t20-;2*17-;16-;/m0000./s1.
What are the key properties of 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane?
3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane has a molecular weight of 1686.02 g/mol, XLogP of 13.71, 30 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-[(2-acetyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]-2-pyridinyl]propanenitrile;1-[2-hydroxy-6-[[(2S)-1-[2-(2-hydroxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-methoxyethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;1-[2-hydroxy-6-[[(2S)-1-[2-(2-pyrrolidin-1-ylethyl)pyridine-3-carbonyl]piperidin-2-yl]methoxy]phenyl]ethanone;methane is sourced from PubChem (CID 157333495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).