3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C18H27N3O — CID 42533137

IUPAC3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCC1CCN(Cc2ccncc2)CC1)N1CCCC1
InChIInChI=1S/C18H27N3O/c22-18(21-11-1-2-12-21)4-3-16-7-13-20(14-8-16)15-17-5-9-19-10-6-17/h5-6,9-10,16H,1-4,7-8,11-15H2
InChIKeyARFCABWBSIXJCX-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.70
Rot. Bonds5

About 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 42533137) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID42533137
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCC1CCN(Cc2ccncc2)CC1)N1CCCC1
InChIInChI=1S/C18H27N3O/c22-18(21-11-1-2-12-21)4-3-16-7-13-20(14-8-16)15-17-5-9-19-10-6-17/h5-6,9-10,16H,1-4,7-8,11-15H2
InChIKeyARFCABWBSIXJCX-UHFFFAOYSA-N
XLogP2.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
3-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 25283958
1-pyrrolidin-1-yl-3-[1-(quinolin-5-ylmethyl)piperidin-4-yl]propan-1-one
CID 42521399
2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 118743251
4-[[4-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63387556
4-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]benzamide
CID 34429507
3-cyclopentyl-1-[(3R)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 97282759
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid
CID 90483423
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 146122570
azocan-1-yl-[1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 70776604
azonan-1-yl-[(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96579465

Frequently Asked Questions

What is the IUPAC name of 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 42533137) is 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCC1CCN(Cc2ccncc2)CC1)N1CCCC1.
What is the InChIKey of 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is ARFCABWBSIXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c22-18(21-11-1-2-12-21)4-3-16-7-13-20(14-8-16)15-17-5-9-19-10-6-17/h5-6,9-10,16H,1-4,7-8,11-15H2.
What are the key properties of 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 301.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 42533137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).