(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone

C18H21N3O2 — CID 135103697

IUPAC(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)cc(C)n1
InChIInChI=1S/C18H21N3O2/c1-12-7-14(8-13(2)20-12)18(23)21-10-15(17(22)11-21)9-16-5-3-4-6-19-16/h3-8,15,17,22H,9-11H2,1-2H3/t15-,17-/m1/s1
InChIKeyJJYFHIDTZOHQNX-NVXWUHKLSA-N
MW311.39 g/mol
LogP1.77
Rot. Bonds3

About (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone

(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 135103697) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID135103697
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)cc(C)n1
InChIInChI=1S/C18H21N3O2/c1-12-7-14(8-13(2)20-12)18(23)21-10-15(17(22)11-21)9-16-5-3-4-6-19-16/h3-8,15,17,22H,9-11H2,1-2H3/t15-,17-/m1/s1
InChIKeyJJYFHIDTZOHQNX-NVXWUHKLSA-N
XLogP1.77
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707001
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 134703358
3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134696964
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 134702629
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 134701603
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 155501472
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 155912601
2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134709766
1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134703010
(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135117051
(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 155505920

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 135103697) is (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)cc(C)n1.
What is the InChIKey of (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JJYFHIDTZOHQNX-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12-7-14(8-13(2)20-12)18(23)21-10-15(17(22)11-21)9-16-5-3-4-6-19-16/h3-8,15,17,22H,9-11H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone?
(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 311.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135103697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).