1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one

C23H31N5O2 — CID 126943221

IUPAC1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(Cn2cnc(-c3cccnc3)cc2=O)CC1
InChIInChI=1S/C23H31N5O2/c29-22-6-2-1-3-10-27(22)14-13-26-11-7-19(8-12-26)17-28-18-25-21(15-23(28)30)20-5-4-9-24-16-20/h4-5,9,15-16,18-19H,1-3,6-8,10-14,17H2
InChIKeyXVUBMUQREFSEKL-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.42
Rot. Bonds6

About 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one

1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one (PubChem CID 126943221) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
PubChem CID126943221
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCN1CCC(Cn2cnc(-c3cccnc3)cc2=O)CC1
InChIInChI=1S/C23H31N5O2/c29-22-6-2-1-3-10-27(22)14-13-26-11-7-19(8-12-26)17-28-18-25-21(15-23(28)30)20-5-4-9-24-16-20/h4-5,9,15-16,18-19H,1-3,6-8,10-14,17H2
InChIKeyXVUBMUQREFSEKL-UHFFFAOYSA-N
XLogP2.42
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one with MolForge

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Related Compounds

6-pyridin-3-yl-3-[[1-[2-(triazol-2-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943101
3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943238
3-[[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943045
3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943210
3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943090
3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942974
3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943304
3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
CID 126943228
3-[[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 126942600
3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943270
6-pyridin-3-yl-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943005
1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
CID 126864542

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one (CID 126943221) is 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one is O=C1CCCCCN1CCN1CCC(Cn2cnc(-c3cccnc3)cc2=O)CC1.
What is the InChIKey of 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
The InChIKey is XVUBMUQREFSEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c29-22-6-2-1-3-10-27(22)14-13-26-11-7-19(8-12-26)17-28-18-25-21(15-23(28)30)20-5-4-9-24-16-20/h4-5,9,15-16,18-19H,1-3,6-8,10-14,17H2.
What are the key properties of 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one?
1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one has a molecular weight of 409.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126943221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).