2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile

C22H26N4O5 — CID 121388292

IUPAC2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
SMILESCOc1c(C#N)ccnc1O[C@@H]1CC[C@@H](CO)N(C(=O)c2cccnc2OC(C)C)C1
InChIInChI=1S/C22H26N4O5/c1-14(2)30-20-18(5-4-9-24-20)22(28)26-12-17(7-6-16(26)13-27)31-21-19(29-3)15(11-23)8-10-25-21/h4-5,8-10,14,16-17,27H,6-7,12-13H2,1-3H3/t16-,17+/m0/s1
InChIKeySHYUUZNKCRIVDY-DLBZAZTESA-N
MW426.47 g/mol
LogP2.19
Rot. Bonds7

About 2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile

2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile (PubChem CID 121388292) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
PubChem CID121388292
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
SMILESCOc1c(C#N)ccnc1O[C@@H]1CC[C@@H](CO)N(C(=O)c2cccnc2OC(C)C)C1
InChIInChI=1S/C22H26N4O5/c1-14(2)30-20-18(5-4-9-24-20)22(28)26-12-17(7-6-16(26)13-27)31-21-19(29-3)15(11-23)8-10-25-21/h4-5,8-10,14,16-17,27H,6-7,12-13H2,1-3H3/t16-,17+/m0/s1
InChIKeySHYUUZNKCRIVDY-DLBZAZTESA-N
XLogP2.19
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile (CID 121388292) is 2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile is COc1c(C#N)ccnc1O[C@@H]1CC[C@@H](CO)N(C(=O)c2cccnc2OC(C)C)C1.
What is the InChIKey of 2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile?
The InChIKey is SHYUUZNKCRIVDY-DLBZAZTESA-N. The full InChI is InChI=1S/C22H26N4O5/c1-14(2)30-20-18(5-4-9-24-20)22(28)26-12-17(7-6-16(26)13-27)31-21-19(29-3)15(11-23)8-10-25-21/h4-5,8-10,14,16-17,27H,6-7,12-13H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile?
2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile has a molecular weight of 426.47 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-6-(hydroxymethyl)-1-(2-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile is sourced from PubChem (CID 121388292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).