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

C23H22N4O3 — CID 74222490

IUPAC3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2ncco2)C1
InChIInChI=1S/C23H22N4O3/c1-15-7-8-18(30-21-16(2)17(13-24)9-10-25-21)14-27(15)23(28)20-6-4-3-5-19(20)22-26-11-12-29-22/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1
InChIKeySVMJETVPBLNJGP-CRAIPNDOSA-N
MW402.45 g/mol
LogP3.99
Rot. Bonds4

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

3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 74222490) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID74222490
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2ncco2)C1
InChIInChI=1S/C23H22N4O3/c1-15-7-8-18(30-21-16(2)17(13-24)9-10-25-21)14-27(15)23(28)20-6-4-3-5-19(20)22-26-11-12-29-22/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1
InChIKeySVMJETVPBLNJGP-CRAIPNDOSA-N
XLogP3.99
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 74222490) is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2ncco2)C1.
What is the InChIKey of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is SVMJETVPBLNJGP-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15-7-8-18(30-21-16(2)17(13-24)9-10-25-21)14-27(15)23(28)20-6-4-3-5-19(20)22-26-11-12-29-22/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 74222490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).