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

C20H21ClN4O3 — CID 90110369

IUPAC2-[(3R,6R)-1-(2-chloro-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(Cl)n1
InChIInChI=1S/C20H21ClN4O3/c1-12-4-5-15(28-19-13(2)14(10-22)8-9-23-19)11-25(12)20(26)16-6-7-17(27-3)24-18(16)21/h6-9,12,15H,4-5,11H2,1-3H3/t12-,15-/m1/s1
InChIKeyDDDHGGJLSNICND-IUODEOHRSA-N
MW400.87 g/mol
LogP3.39
Rot. Bonds4

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

2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 90110369) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID90110369
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name2-[(3R,6R)-1-(2-chloro-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(Cl)n1
InChIInChI=1S/C20H21ClN4O3/c1-12-4-5-15(28-19-13(2)14(10-22)8-9-23-19)11-25(12)20(26)16-6-7-17(27-3)24-18(16)21/h6-9,12,15H,4-5,11H2,1-3H3/t12-,15-/m1/s1
InChIKeyDDDHGGJLSNICND-IUODEOHRSA-N
XLogP3.39
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 157232278
3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
CID 74222492
[5-[(4-amino-3-methyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(6-methoxy-2-pyridin-4-yl-3-pyridinyl)methanone
CID 123425713
[5-[(4-amino-3-methyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[6-methoxy-2-(1H-pyrazol-5-yl)-3-pyridinyl]methanone
CID 123315566
3-methoxy-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
CID 118435980
[(Z)-3-amino-2-[3-[(2R,5R)-5-[(4-amino-3-methyl-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-6-methoxy-2-pyridinyl]prop-2-enylidene]azanium
CID 144616287
3-methoxy-2-[(3R,6R)-6-methyl-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
CID 74222164
methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate
CID 90110929
2-[[(3R,6R)-1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]methoxy]-3-methylpyridine-4-carbonitrile
CID 144616240
2-[1-[4-methoxy-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methylpyridine-3-carbonitrile
CID 123353296
methyl 2-[1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carboxylate
CID 90237819
4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
CID 123507857

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 90110369) is 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-(2-chloro-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(Cl)n1.
What is the InChIKey of 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is DDDHGGJLSNICND-IUODEOHRSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-12-4-5-15(28-19-13(2)14(10-22)8-9-23-19)11-25(12)20(26)16-6-7-17(27-3)24-18(16)21/h6-9,12,15H,4-5,11H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 400.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 90110369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).