ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

C31H27N3O3 — CID 118720415

IUPACethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(Oc5ccccc5)cc4)cnn3c21
InChIInChI=1S/C31H27N3O3/c1-2-36-30(35)31(19-22-9-5-3-6-10-22)18-17-24-20-32-29-27(21-33-34(29)28(24)31)23-13-15-26(16-14-23)37-25-11-7-4-8-12-25/h3-16,20-21H,2,17-19H2,1H3
InChIKeyJXQXSHWFIWWHOS-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.18
Rot. Bonds7

About ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate

ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (PubChem CID 118720415) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
PubChem CID118720415
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Nameethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(Oc5ccccc5)cc4)cnn3c21
InChIInChI=1S/C31H27N3O3/c1-2-36-30(35)31(19-22-9-5-3-6-10-22)18-17-24-20-32-29-27(21-33-34(29)28(24)31)23-13-15-26(16-14-23)37-25-11-7-4-8-12-25/h3-16,20-21H,2,17-19H2,1H3
InChIKeyJXQXSHWFIWWHOS-UHFFFAOYSA-N
XLogP6.18
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate (CID 118720415) is ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(Oc5ccccc5)cc4)cnn3c21.
What is the InChIKey of ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
The InChIKey is JXQXSHWFIWWHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-2-36-30(35)31(19-22-9-5-3-6-10-22)18-17-24-20-32-29-27(21-33-34(29)28(24)31)23-13-15-26(16-14-23)37-25-11-7-4-8-12-25/h3-16,20-21H,2,17-19H2,1H3.
What are the key properties of ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate?
ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-10-(4-phenoxyphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate is sourced from PubChem (CID 118720415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).