6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile

C22H22N4O — CID 155502094

IUPAC6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N2C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C2)nc(C)c1C#N
InChIInChI=1S/C22H22N4O/c1-14-9-22(25-15(2)19(14)11-23)26-12-17(21(27)13-26)10-16-7-8-24-20-6-4-3-5-18(16)20/h3-9,17,21,27H,10,12-13H2,1-2H3/t17-,21-/m1/s1
InChIKeyCOPJOTKVYLOMCQ-DYESRHJHSA-N
MW358.45 g/mol
LogP3.16
Rot. Bonds3

About 6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile

6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile (PubChem CID 155502094) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
PubChem CID155502094
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N2C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C2)nc(C)c1C#N
InChIInChI=1S/C22H22N4O/c1-14-9-22(25-15(2)19(14)11-23)26-12-17(21(27)13-26)10-16-7-8-24-20-6-4-3-5-18(16)20/h3-9,17,21,27H,10,12-13H2,1-2H3/t17-,21-/m1/s1
InChIKeyCOPJOTKVYLOMCQ-DYESRHJHSA-N
XLogP3.16
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile?
The IUPAC name of 6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile (CID 155502094) is 6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile is Cc1cc(N2C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C2)nc(C)c1C#N.
What is the InChIKey of 6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile?
The InChIKey is COPJOTKVYLOMCQ-DYESRHJHSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14-9-22(25-15(2)19(14)11-23)26-12-17(21(27)13-26)10-16-7-8-24-20-6-4-3-5-18(16)20/h3-9,17,21,27H,10,12-13H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of 6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile?
6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 155502094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).