[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone

C16H24N2O4 — CID 20652150

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone
SMILESCC12OC1CC1C(C(=O)N3CCN(CCO)CC3)=COCC12
InChIInChI=1S/C16H24N2O4/c1-16-13-10-21-9-12(11(13)8-14(16)22-16)15(20)18-4-2-17(3-5-18)6-7-19/h9,11,13-14,19H,2-8,10H2,1H3
InChIKeyKPEVSUQLKXSUHJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP-0.17
Rot. Bonds3

About [4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone (PubChem CID 20652150) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone
PubChem CID20652150
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone
SMILESCC12OC1CC1C(C(=O)N3CCN(CCO)CC3)=COCC12
InChIInChI=1S/C16H24N2O4/c1-16-13-10-21-9-12(11(13)8-14(16)22-16)15(20)18-4-2-17(3-5-18)6-7-19/h9,11,13-14,19H,2-8,10H2,1H3
InChIKeyKPEVSUQLKXSUHJ-UHFFFAOYSA-N
XLogP-0.17
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone (CID 20652150) is [4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone is CC12OC1CC1C(C(=O)N3CCN(CCO)CC3)=COCC12.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone?
The InChIKey is KPEVSUQLKXSUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16-13-10-21-9-12(11(13)8-14(16)22-16)15(20)18-4-2-17(3-5-18)6-7-19/h9,11,13-14,19H,2-8,10H2,1H3.
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone has a molecular weight of 308.38 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone is sourced from PubChem (CID 20652150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).