3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile

C24H28N4O2 — CID 74222492

IUPAC3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2N2CCCC2)C1
InChIInChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1
InChIKeySUQPHIUGBSAEAH-YLJYHZDGSA-N
MW404.51 g/mol
LogP3.93
Rot. Bonds4

About 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile

3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 74222492) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID74222492
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2N2CCCC2)C1
InChIInChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1
InChIKeySUQPHIUGBSAEAH-YLJYHZDGSA-N
XLogP3.93
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile (CID 74222492) is 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2N2CCCC2)C1.
What is the InChIKey of 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is SUQPHIUGBSAEAH-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile?
3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 404.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 74222492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).