methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate

C31H31NO4 — CID 139890082

IUPACmethyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate
SMILESCOC(=O)C1C2C(CN1Cc1ccccc1)C1CCC2(c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C31H31NO4/c1-34-30(33)29-28-24(19-32(29)18-20-7-3-2-4-8-20)22-13-14-31(28,25-10-6-5-9-23(22)25)21-11-12-26-27(17-21)36-16-15-35-26/h2-12,17,22,24,28-29H,13-16,18-19H2,1H3
InChIKeyCNYKYBBSPVELDY-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.92
Rot. Bonds4

About methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate

methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate (PubChem CID 139890082) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate
PubChem CID139890082
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Namemethyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate
SMILESCOC(=O)C1C2C(CN1Cc1ccccc1)C1CCC2(c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C31H31NO4/c1-34-30(33)29-28-24(19-32(29)18-20-7-3-2-4-8-20)22-13-14-31(28,25-10-6-5-9-23(22)25)21-11-12-26-27(17-21)36-16-15-35-26/h2-12,17,22,24,28-29H,13-16,18-19H2,1H3
InChIKeyCNYKYBBSPVELDY-UHFFFAOYSA-N
XLogP4.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate?
The IUPAC name of methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate (CID 139890082) is methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate.
What is the SMILES notation for methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate?
The canonical SMILES for methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate is COC(=O)C1C2C(CN1Cc1ccccc1)C1CCC2(c2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate?
The InChIKey is CNYKYBBSPVELDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4/c1-34-30(33)29-28-24(19-32(29)18-20-7-3-2-4-8-20)22-13-14-31(28,25-10-6-5-9-23(22)25)21-11-12-26-27(17-21)36-16-15-35-26/h2-12,17,22,24,28-29H,13-16,18-19H2,1H3.
What are the key properties of methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate?
methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 139890082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).