4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one

C21H34N4O2 — CID 168818761

IUPAC4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one
SMILESCC(C)C#CC1C(=O)NNCC1N1CCN(CC2CCCCC2C)C(=O)C1
InChIInChI=1S/C21H34N4O2/c1-15(2)8-9-18-19(12-22-23-21(18)27)24-10-11-25(20(26)14-24)13-17-7-5-4-6-16(17)3/h15-19,22H,4-7,10-14H2,1-3H3,(H,23,27)
InChIKeyLKWCXZKJAOXUEE-UHFFFAOYSA-N
MW374.53 g/mol
LogP1.24
Rot. Bonds3

About 4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one

4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one (PubChem CID 168818761) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one
PubChem CID168818761
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one
SMILESCC(C)C#CC1C(=O)NNCC1N1CCN(CC2CCCCC2C)C(=O)C1
InChIInChI=1S/C21H34N4O2/c1-15(2)8-9-18-19(12-22-23-21(18)27)24-10-11-25(20(26)14-24)13-17-7-5-4-6-16(17)3/h15-19,22H,4-7,10-14H2,1-3H3,(H,23,27)
InChIKeyLKWCXZKJAOXUEE-UHFFFAOYSA-N
XLogP1.24
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one?
The IUPAC name of 4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one (CID 168818761) is 4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one is CC(C)C#CC1C(=O)NNCC1N1CCN(CC2CCCCC2C)C(=O)C1.
What is the InChIKey of 4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one?
The InChIKey is LKWCXZKJAOXUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-15(2)8-9-18-19(12-22-23-21(18)27)24-10-11-25(20(26)14-24)13-17-7-5-4-6-16(17)3/h15-19,22H,4-7,10-14H2,1-3H3,(H,23,27).
What are the key properties of 4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one?
4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one has a molecular weight of 374.53 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methylbut-1-ynyl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one is sourced from PubChem (CID 168818761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).