3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one

C22H29N5O3 — CID 126942852

IUPAC3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
SMILESCC(=O)N1CCC(O)(CN2CCC(Cn3cnc(-c4ccncc4)cc3=O)CC2)C1
InChIInChI=1S/C22H29N5O3/c1-17(28)26-11-6-22(30,15-26)14-25-9-4-18(5-10-25)13-27-16-24-20(12-21(27)29)19-2-7-23-8-3-19/h2-3,7-8,12,16,18,30H,4-6,9-11,13-15H2,1H3
InChIKeyCTLSIZDUEHSGMS-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.00
Rot. Bonds5

About 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one

3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 126942852) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
PubChem CID126942852
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
SMILESCC(=O)N1CCC(O)(CN2CCC(Cn3cnc(-c4ccncc4)cc3=O)CC2)C1
InChIInChI=1S/C22H29N5O3/c1-17(28)26-11-6-22(30,15-26)14-25-9-4-18(5-10-25)13-27-16-24-20(12-21(27)29)19-2-7-23-8-3-19/h2-3,7-8,12,16,18,30H,4-6,9-11,13-15H2,1H3
InChIKeyCTLSIZDUEHSGMS-UHFFFAOYSA-N
XLogP1.00
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one with MolForge

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Related Compounds

3-[[1-[(1-acetylpyrrolidin-2-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 126942767
N-(oxan-4-yl)-4-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]piperidine-1-carboxamide
CID 126942500
3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943304
3-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 126942845
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 134451443
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 139414925
3-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 126942699
3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 126942501
3-[[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 126942600
1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 126887440
3-[[1-(oxan-3-ylmethyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 126942798
6-cyclopropyl-3-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126941926

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one (CID 126942852) is 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one is CC(=O)N1CCC(O)(CN2CCC(Cn3cnc(-c4ccncc4)cc3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is CTLSIZDUEHSGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-17(28)26-11-6-22(30,15-26)14-25-9-4-18(5-10-25)13-27-16-24-20(12-21(27)29)19-2-7-23-8-3-19/h2-3,7-8,12,16,18,30H,4-6,9-11,13-15H2,1H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 411.51 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetyl-3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 126942852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).