1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone

C18H28N4O — CID 125005812

IUPAC1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCC[C@H]2c2ccnc(N(C)C)c2)CC1
InChIInChI=1S/C18H28N4O/c1-14(23)21-11-7-16(8-12-21)22-10-4-5-17(22)15-6-9-19-18(13-15)20(2)3/h6,9,13,16-17H,4-5,7-8,10-12H2,1-3H3/t17-/m0/s1
InChIKeyUBWCWEQYSNYWPJ-KRWDZBQOSA-N
MW316.45 g/mol
LogP2.30
Rot. Bonds3

About 1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone

1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 125005812) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
PubChem CID125005812
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCC[C@H]2c2ccnc(N(C)C)c2)CC1
InChIInChI=1S/C18H28N4O/c1-14(23)21-11-7-16(8-12-21)22-10-4-5-17(22)15-6-9-19-18(13-15)20(2)3/h6,9,13,16-17H,4-5,7-8,10-12H2,1-3H3/t17-/m0/s1
InChIKeyUBWCWEQYSNYWPJ-KRWDZBQOSA-N
XLogP2.30
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(2R)-1-(1-acetylpiperidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 124995728
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246800
2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 124994429
[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 124999262
1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 175652507
6-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 125014374
4-[1-(benzenesulfonyl)pyrrolidin-2-yl]-N,N-dimethylpyridin-2-amine
CID 127246771
[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 125001075
3-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 124973567
2-cyclopropyl-1-[(3R)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]ethanone
CID 125005497
[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-(6-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 127246847

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone (CID 125005812) is 1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2CCC[C@H]2c2ccnc(N(C)C)c2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is UBWCWEQYSNYWPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14(23)21-11-7-16(8-12-21)22-10-4-5-17(22)15-6-9-19-18(13-15)20(2)3/h6,9,13,16-17H,4-5,7-8,10-12H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone?
1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 316.45 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 125005812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).