ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate

C28H29NO2 — CID 132542333

IUPACethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
SMILESCCOC(=O)C1C(c2ccc(C)cc2)C2c3ccccc3CC1N2Cc1ccccc1
InChIInChI=1S/C28H29NO2/c1-3-31-28(30)26-24-17-22-11-7-8-12-23(22)27(25(26)21-15-13-19(2)14-16-21)29(24)18-20-9-5-4-6-10-20/h4-16,24-27H,3,17-18H2,1-2H3
InChIKeyMSTBKWIHKNCVFC-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.44
Rot. Bonds5

About ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate

ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate (PubChem CID 132542333) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate.

Molecular Properties

Compound Nameethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
PubChem CID132542333
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Nameethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
SMILESCCOC(=O)C1C(c2ccc(C)cc2)C2c3ccccc3CC1N2Cc1ccccc1
InChIInChI=1S/C28H29NO2/c1-3-31-28(30)26-24-17-22-11-7-8-12-23(22)27(25(26)21-15-13-19(2)14-16-21)29(24)18-20-9-5-4-6-10-20/h4-16,24-27H,3,17-18H2,1-2H3
InChIKeyMSTBKWIHKNCVFC-UHFFFAOYSA-N
XLogP5.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
The IUPAC name of ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate (CID 132542333) is ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate.
What is the SMILES notation for ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
The canonical SMILES for ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate is CCOC(=O)C1C(c2ccc(C)cc2)C2c3ccccc3CC1N2Cc1ccccc1.
What is the InChIKey of ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
The InChIKey is MSTBKWIHKNCVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-3-31-28(30)26-24-17-22-11-7-8-12-23(22)27(25(26)21-15-13-19(2)14-16-21)29(24)18-20-9-5-4-6-10-20/h4-16,24-27H,3,17-18H2,1-2H3.
What are the key properties of ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-benzyl-11-(4-methylphenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 132542333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).