methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

C24H25NO4 — CID 139890131

IUPACmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)C12CNCC1C1(c3ccc4c(c3)OCCO4)CCC2c2ccccc21
InChIInChI=1S/C24H25NO4/c1-27-22(26)24-14-25-13-21(24)23(9-8-18(24)16-4-2-3-5-17(16)23)15-6-7-19-20(12-15)29-11-10-28-19/h2-7,12,18,21,25H,8-11,13-14H2,1H3
InChIKeyCFXPPKZUTAITCC-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.01
Rot. Bonds2

About methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (PubChem CID 139890131) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
PubChem CID139890131
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namemethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)C12CNCC1C1(c3ccc4c(c3)OCCO4)CCC2c2ccccc21
InChIInChI=1S/C24H25NO4/c1-27-22(26)24-14-25-13-21(24)23(9-8-18(24)16-4-2-3-5-17(16)23)15-6-7-19-20(12-15)29-11-10-28-19/h2-7,12,18,21,25H,8-11,13-14H2,1H3
InChIKeyCFXPPKZUTAITCC-UHFFFAOYSA-N
XLogP3.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The IUPAC name of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (CID 139890131) is methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is COC(=O)C12CNCC1C1(c3ccc4c(c3)OCCO4)CCC2c2ccccc21.
What is the InChIKey of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The InChIKey is CFXPPKZUTAITCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-27-22(26)24-14-25-13-21(24)23(9-8-18(24)16-4-2-3-5-17(16)23)15-6-7-19-20(12-15)29-11-10-28-19/h2-7,12,18,21,25H,8-11,13-14H2,1H3.
What are the key properties of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 139890131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).