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

C23H38N4O3 — CID 126944637

IUPAC3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(C)(C)C)cc3=O)CC2)C1
InChIInChI=1S/C23H38N4O3/c1-18(28)26-10-6-5-9-23(30,16-26)15-25-11-7-19(8-12-25)14-27-17-24-20(13-21(27)29)22(2,3)4/h13,17,19,30H,5-12,14-16H2,1-4H3
InChIKeyVLRJUXOMINMYDK-UHFFFAOYSA-N
MW418.58 g/mol
LogP2.02
Rot. Bonds4

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

3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one (PubChem CID 126944637) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one
PubChem CID126944637
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(C)(C)C)cc3=O)CC2)C1
InChIInChI=1S/C23H38N4O3/c1-18(28)26-10-6-5-9-23(30,16-26)15-25-11-7-19(8-12-25)14-27-17-24-20(13-21(27)29)22(2,3)4/h13,17,19,30H,5-12,14-16H2,1-4H3
InChIKeyVLRJUXOMINMYDK-UHFFFAOYSA-N
XLogP2.02
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.02
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-tert-butylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one (CID 126944637) is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one is CC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(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-tert-butylpyrimidin-4-one?
The InChIKey is VLRJUXOMINMYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-18(28)26-10-6-5-9-23(30,16-26)15-25-11-7-19(8-12-25)14-27-17-24-20(13-21(27)29)22(2,3)4/h13,17,19,30H,5-12,14-16H2,1-4H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-tert-butylpyrimidin-4-one has a molecular weight of 418.58 g/mol, XLogP of 2.02, 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]-6-tert-butylpyrimidin-4-one is sourced from PubChem (CID 126944637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).