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

C28H28N4O3 — CID 134145587

IUPACethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccc(OC)cc1)-c1nc(Nc3ccccc3)ncc1CCC2
InChIInChI=1S/C28H28N4O3/c1-3-35-27(33)24-16-20-8-7-9-21-17-29-28(30-22-10-5-4-6-11-22)31-25(21)26(20)32(24)18-19-12-14-23(34-2)15-13-19/h4-6,10-17H,3,7-9,18H2,1-2H3,(H,29,30,31)
InChIKeyOJXOPXLUJRRNIF-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.41
Rot. Bonds7

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

ethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate (PubChem CID 134145587) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is ethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
PubChem CID134145587
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Nameethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccc(OC)cc1)-c1nc(Nc3ccccc3)ncc1CCC2
InChIInChI=1S/C28H28N4O3/c1-3-35-27(33)24-16-20-8-7-9-21-17-29-28(30-22-10-5-4-6-11-22)31-25(21)26(20)32(24)18-19-12-14-23(34-2)15-13-19/h4-6,10-17H,3,7-9,18H2,1-2H3,(H,29,30,31)
InChIKeyOJXOPXLUJRRNIF-UHFFFAOYSA-N
XLogP5.41
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate (CID 134145587) is ethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate is CCOC(=O)c1cc2c(n1Cc1ccc(OC)cc1)-c1nc(Nc3ccccc3)ncc1CCC2.
What is the InChIKey of ethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
The InChIKey is OJXOPXLUJRRNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-3-35-27(33)24-16-20-8-7-9-21-17-29-28(30-22-10-5-4-6-11-22)31-25(21)26(20)32(24)18-19-12-14-23(34-2)15-13-19/h4-6,10-17H,3,7-9,18H2,1-2H3,(H,29,30,31).
What are the key properties of ethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
ethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-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 468.56 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-anilino-3-[(4-methoxyphenyl)methyl]-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 134145587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).