2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C22H27N5O3 — CID 74221988

IUPAC2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCOc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(N(C)C)n1
InChIInChI=1S/C22H27N5O3/c1-14-6-7-17(30-21-15(2)16(12-23)10-11-24-21)13-27(14)22(28)18-8-9-19(29-5)25-20(18)26(3)4/h8-11,14,17H,6-7,13H2,1-5H3/t14-,17-/m1/s1
InChIKeyYYPGYZGFXSYUNH-RHSMWYFYSA-N
MW409.49 g/mol
LogP2.80
Rot. Bonds5

About 2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74221988) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74221988
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCOc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(N(C)C)n1
InChIInChI=1S/C22H27N5O3/c1-14-6-7-17(30-21-15(2)16(12-23)10-11-24-21)13-27(14)22(28)18-8-9-19(29-5)25-20(18)26(3)4/h8-11,14,17H,6-7,13H2,1-5H3/t14-,17-/m1/s1
InChIKeyYYPGYZGFXSYUNH-RHSMWYFYSA-N
XLogP2.80
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74221988) is 2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(N(C)C)n1.
What is the InChIKey of 2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is YYPGYZGFXSYUNH-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14-6-7-17(30-21-15(2)16(12-23)10-11-24-21)13-27(14)22(28)18-8-9-19(29-5)25-20(18)26(3)4/h8-11,14,17H,6-7,13H2,1-5H3/t14-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[2-(dimethylamino)-6-methoxypyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74221988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).