[4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone

C17H25N3O2 — CID 72849329

IUPAC[4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
SMILESC[C@@H]1CN(C2CCN(C(=O)c3ccncc3)CC2)C[C@]1(C)O
InChIInChI=1S/C17H25N3O2/c1-13-11-20(12-17(13,2)22)15-5-9-19(10-6-15)16(21)14-3-7-18-8-4-14/h3-4,7-8,13,15,22H,5-6,9-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyYDRFZSJLONXXBR-DYVFJYSZSA-N
MW303.41 g/mol
LogP1.39
Rot. Bonds2

About [4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone

[4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 72849329) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is [4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
PubChem CID72849329
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name[4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
SMILESC[C@@H]1CN(C2CCN(C(=O)c3ccncc3)CC2)C[C@]1(C)O
InChIInChI=1S/C17H25N3O2/c1-13-11-20(12-17(13,2)22)15-5-9-19(10-6-15)16(21)14-3-7-18-8-4-14/h3-4,7-8,13,15,22H,5-6,9-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyYDRFZSJLONXXBR-DYVFJYSZSA-N
XLogP1.39
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 95224033
(4-cyclopropyl-2-methylpiperazin-1-yl)-[1-(pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 162627603
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 80553795
[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 131908612
[(4R)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 99831311
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595
(3aS,6aS)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72902868
(3aR,6aR)-5-(1-benzoylpiperidin-4-yl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118738
[3-methyl-4-(methylamino)piperidin-1-yl]-pyridin-4-ylmethanone
CID 114498294
3-[1-(pyridine-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 121160175
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 70761712

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone (CID 72849329) is [4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone is C[C@@H]1CN(C2CCN(C(=O)c3ccncc3)CC2)C[C@]1(C)O.
What is the InChIKey of [4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is YDRFZSJLONXXBR-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-11-20(12-17(13,2)22)15-5-9-19(10-6-15)16(21)14-3-7-18-8-4-14/h3-4,7-8,13,15,22H,5-6,9-12H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of [4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone?
[4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 303.41 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 72849329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).