[2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

C17H25N3O5 — CID 20652152

IUPAC[2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)OC1OC=C(C(=O)N2CCN(C)CC2)C2CC3OC3(C)C12
InChIInChI=1S/C17H25N3O5/c1-17-12(25-17)8-10-11(14(21)20-6-4-19(3)5-7-20)9-23-15(13(10)17)24-16(22)18-2/h9-10,12-13,15H,4-8H2,1-3H3,(H,18,22)
InChIKeyDRYBPAUJZSHRDC-UHFFFAOYSA-N
MW351.40 g/mol
LogP0.15
Rot. Bonds2

About [2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

[2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (PubChem CID 20652152) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.

Molecular Properties

Compound Name[2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
PubChem CID20652152
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name[2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)OC1OC=C(C(=O)N2CCN(C)CC2)C2CC3OC3(C)C12
InChIInChI=1S/C17H25N3O5/c1-17-12(25-17)8-10-11(14(21)20-6-4-19(3)5-7-20)9-23-15(13(10)17)24-16(22)18-2/h9-10,12-13,15H,4-8H2,1-3H3,(H,18,22)
InChIKeyDRYBPAUJZSHRDC-UHFFFAOYSA-N
XLogP0.15
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The IUPAC name of [2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (CID 20652152) is [2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.
What is the SMILES notation for [2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The canonical SMILES for [2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is CNC(=O)OC1OC=C(C(=O)N2CCN(C)CC2)C2CC3OC3(C)C12.
What is the InChIKey of [2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The InChIKey is DRYBPAUJZSHRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17-12(25-17)8-10-11(14(21)20-6-4-19(3)5-7-20)9-23-15(13(10)17)24-16(22)18-2/h9-10,12-13,15H,4-8H2,1-3H3,(H,18,22).
What are the key properties of [2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
[2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate has a molecular weight of 351.40 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-7-(4-methylpiperazine-1-carbonyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is sourced from PubChem (CID 20652152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).