3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one

C22H34N4O3 — CID 126941918

IUPAC3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C4CC4)cc3=O)CC2)C1
InChIInChI=1S/C22H34N4O3/c1-17(27)25-9-3-2-8-22(29,15-25)14-24-10-6-18(7-11-24)13-26-16-23-20(12-21(26)28)19-4-5-19/h12,16,18-19,29H,2-11,13-15H2,1H3
InChIKeyHSQJODFYTWMQBD-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.60
Rot. Bonds5

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

3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one (PubChem CID 126941918) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one
PubChem CID126941918
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C4CC4)cc3=O)CC2)C1
InChIInChI=1S/C22H34N4O3/c1-17(27)25-9-3-2-8-22(29,15-25)14-24-10-6-18(7-11-24)13-26-16-23-20(12-21(26)28)19-4-5-19/h12,16,18-19,29H,2-11,13-15H2,1H3
InChIKeyHSQJODFYTWMQBD-UHFFFAOYSA-N
XLogP1.60
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.60
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-cyclopropylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one (CID 126941918) is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one is CC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C4CC4)cc3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one?
The InChIKey is HSQJODFYTWMQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-17(27)25-9-3-2-8-22(29,15-25)14-24-10-6-18(7-11-24)13-26-16-23-20(12-21(26)28)19-4-5-19/h12,16,18-19,29H,2-11,13-15H2,1H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one has a molecular weight of 402.54 g/mol, XLogP of 1.60, 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-cyclopropylpyrimidin-4-one is sourced from PubChem (CID 126941918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).