2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone

C18H28N4O — CID 124750043

IUPAC2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
SMILESCN(C)[C@@H]1CCN(CC(=O)N2CCC(c3ccncc3)CC2)C1
InChIInChI=1S/C18H28N4O/c1-20(2)17-7-10-21(13-17)14-18(23)22-11-5-16(6-12-22)15-3-8-19-9-4-15/h3-4,8-9,16-17H,5-7,10-14H2,1-2H3/t17-/m1/s1
InChIKeyBXSFAGSEDDDFBJ-QGZVFWFLSA-N
MW316.45 g/mol
LogP1.42
Rot. Bonds4

About 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone

2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone (PubChem CID 124750043) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
PubChem CID124750043
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
SMILESCN(C)[C@@H]1CCN(CC(=O)N2CCC(c3ccncc3)CC2)C1
InChIInChI=1S/C18H28N4O/c1-20(2)17-7-10-21(13-17)14-18(23)22-11-5-16(6-12-22)15-3-8-19-9-4-15/h3-4,8-9,16-17H,5-7,10-14H2,1-2H3/t17-/m1/s1
InChIKeyBXSFAGSEDDDFBJ-QGZVFWFLSA-N
XLogP1.42
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(dimethylamino)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 175826880
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 124755816
2-(5-amino-3-methylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 86284234
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 125168925
2-cyclohexyl-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 22585642
2-[(3R)-1-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 92578088
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 91784473
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 124750688
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 91835454
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
4-[1-[(4-pyridin-4-ylpiperidin-1-yl)methyl]piperidin-4-yl]pyridine
CID 59705532
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 70767253

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone (CID 124750043) is 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone is CN(C)[C@@H]1CCN(CC(=O)N2CCC(c3ccncc3)CC2)C1.
What is the InChIKey of 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
The InChIKey is BXSFAGSEDDDFBJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N4O/c1-20(2)17-7-10-21(13-17)14-18(23)22-11-5-16(6-12-22)15-3-8-19-9-4-15/h3-4,8-9,16-17H,5-7,10-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone has a molecular weight of 316.45 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 124750043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).