3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

C22H36N4O3 — CID 126942397

IUPAC3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(C)C)cc3=O)CC2)C1
InChIInChI=1S/C22H36N4O3/c1-17(2)20-12-21(28)26(16-23-20)13-19-6-10-24(11-7-19)14-22(29)8-4-5-9-25(15-22)18(3)27/h12,16-17,19,29H,4-11,13-15H2,1-3H3
InChIKeyHYQMXEXZZGQWCN-UHFFFAOYSA-N
MW404.56 g/mol
LogP1.84
Rot. Bonds5

About 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942397) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942397
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(C)C)cc3=O)CC2)C1
InChIInChI=1S/C22H36N4O3/c1-17(2)20-12-21(28)26(16-23-20)13-19-6-10-24(11-7-19)14-22(29)8-4-5-9-25(15-22)18(3)27/h12,16-17,19,29H,4-11,13-15H2,1-3H3
InChIKeyHYQMXEXZZGQWCN-UHFFFAOYSA-N
XLogP1.84
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.84
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]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942397) is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(C)C)cc3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is HYQMXEXZZGQWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-17(2)20-12-21(28)26(16-23-20)13-19-6-10-24(11-7-19)14-22(29)8-4-5-9-25(15-22)18(3)27/h12,16-17,19,29H,4-11,13-15H2,1-3H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 404.56 g/mol, XLogP of 1.84, 5 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]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).