ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate

C27H26N4O2 — CID 134141854

IUPACethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccccc1)-c1nc(Nc3ccccc3)ncc1CCC2
InChIInChI=1S/C27H26N4O2/c1-2-33-26(32)23-16-20-12-9-13-21-17-28-27(29-22-14-7-4-8-15-22)30-24(21)25(20)31(23)18-19-10-5-3-6-11-19/h3-8,10-11,14-17H,2,9,12-13,18H2,1H3,(H,28,29,30)
InChIKeyXGADVIZGQPXCJS-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.40
Rot. Bonds6

About ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate

ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate (PubChem CID 134141854) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
PubChem CID134141854
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Nameethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccccc1)-c1nc(Nc3ccccc3)ncc1CCC2
InChIInChI=1S/C27H26N4O2/c1-2-33-26(32)23-16-20-12-9-13-21-17-28-27(29-22-14-7-4-8-15-22)30-24(21)25(20)31(23)18-19-10-5-3-6-11-19/h3-8,10-11,14-17H,2,9,12-13,18H2,1H3,(H,28,29,30)
InChIKeyXGADVIZGQPXCJS-UHFFFAOYSA-N
XLogP5.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
The IUPAC name of ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate (CID 134141854) is ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
The canonical SMILES for ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate is CCOC(=O)c1cc2c(n1Cc1ccccc1)-c1nc(Nc3ccccc3)ncc1CCC2.
What is the InChIKey of ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
The InChIKey is XGADVIZGQPXCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-2-33-26(32)23-16-20-12-9-13-21-17-28-27(29-22-14-7-4-8-15-22)30-24(21)25(20)31(23)18-19-10-5-3-6-11-19/h3-8,10-11,14-17H,2,9,12-13,18H2,1H3,(H,28,29,30).
What are the key properties of ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-anilino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate is sourced from PubChem (CID 134141854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).