3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

C20H32N4O3 — CID 126940972

IUPAC3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cncc(C)c3=O)CC2)C1
InChIInChI=1S/C20H32N4O3/c1-16-11-21-15-24(19(16)26)12-18-5-9-22(10-6-18)13-20(27)7-3-4-8-23(14-20)17(2)25/h11,15,18,27H,3-10,12-14H2,1-2H3
InChIKeyGQLDUOVFMDAIPP-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.03
Rot. Bonds4

About 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (PubChem CID 126940972) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
PubChem CID126940972
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cncc(C)c3=O)CC2)C1
InChIInChI=1S/C20H32N4O3/c1-16-11-21-15-24(19(16)26)12-18-5-9-22(10-6-18)13-20(27)7-3-4-8-23(14-20)17(2)25/h11,15,18,27H,3-10,12-14H2,1-2H3
InChIKeyGQLDUOVFMDAIPP-UHFFFAOYSA-N
XLogP1.03
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (CID 126940972) is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is CC(=O)N1CCCCC(O)(CN2CCC(Cn3cncc(C)c3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The InChIKey is GQLDUOVFMDAIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-16-11-21-15-24(19(16)26)12-18-5-9-22(10-6-18)13-20(27)7-3-4-8-23(14-20)17(2)25/h11,15,18,27H,3-10,12-14H2,1-2H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one has a molecular weight of 376.50 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 126940972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).