1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one

C21H36N4O3 — CID 168818775

IUPAC1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one
SMILESCC1CCCCC1CN1CCN(C2CNNC(=O)C2C2CCOCC2)CC1=O
InChIInChI=1S/C21H36N4O3/c1-15-4-2-3-5-17(15)13-25-9-8-24(14-19(25)26)18-12-22-23-21(27)20(18)16-6-10-28-11-7-16/h15-18,20,22H,2-14H2,1H3,(H,23,27)
InChIKeyILUNVIZDVYWJJS-UHFFFAOYSA-N
MW392.54 g/mol
LogP1.00
Rot. Bonds4

About 1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one

1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one (PubChem CID 168818775) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one
PubChem CID168818775
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one
SMILESCC1CCCCC1CN1CCN(C2CNNC(=O)C2C2CCOCC2)CC1=O
InChIInChI=1S/C21H36N4O3/c1-15-4-2-3-5-17(15)13-25-9-8-24(14-19(25)26)18-12-22-23-21(27)20(18)16-6-10-28-11-7-16/h15-18,20,22H,2-14H2,1H3,(H,23,27)
InChIKeyILUNVIZDVYWJJS-UHFFFAOYSA-N
XLogP1.00
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one?
The IUPAC name of 1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one (CID 168818775) is 1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one.
What is the SMILES notation for 1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one?
The canonical SMILES for 1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one is CC1CCCCC1CN1CCN(C2CNNC(=O)C2C2CCOCC2)CC1=O.
What is the InChIKey of 1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one?
The InChIKey is ILUNVIZDVYWJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-15-4-2-3-5-17(15)13-25-9-8-24(14-19(25)26)18-12-22-23-21(27)20(18)16-6-10-28-11-7-16/h15-18,20,22H,2-14H2,1H3,(H,23,27).
What are the key properties of 1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one?
1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one has a molecular weight of 392.54 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylcyclohexyl)methyl]-4-[5-(oxan-4-yl)-6-oxodiazinan-4-yl]piperazin-2-one is sourced from PubChem (CID 168818775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).