1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone

C18H28N4O2 — CID 53189279

IUPAC1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
SMILESCOc1nccc(N2CCC(CC(=O)N3CCCCCC3)CC2)n1
InChIInChI=1S/C18H28N4O2/c1-24-18-19-9-6-16(20-18)21-12-7-15(8-13-21)14-17(23)22-10-4-2-3-5-11-22/h6,9,15H,2-5,7-8,10-14H2,1H3
InChIKeyARSHXTNMWNOXIE-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.49
Rot. Bonds4

About 1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone

1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone (PubChem CID 53189279) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
PubChem CID53189279
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
SMILESCOc1nccc(N2CCC(CC(=O)N3CCCCCC3)CC2)n1
InChIInChI=1S/C18H28N4O2/c1-24-18-19-9-6-16(20-18)21-12-7-15(8-13-21)14-17(23)22-10-4-2-3-5-11-22/h6,9,15H,2-5,7-8,10-14H2,1H3
InChIKeyARSHXTNMWNOXIE-UHFFFAOYSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone (CID 53189279) is 1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone is COc1nccc(N2CCC(CC(=O)N3CCCCCC3)CC2)n1.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone?
The InChIKey is ARSHXTNMWNOXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-24-18-19-9-6-16(20-18)21-12-7-15(8-13-21)14-17(23)22-10-4-2-3-5-11-22/h6,9,15H,2-5,7-8,10-14H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone?
1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone has a molecular weight of 332.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 53189279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).