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

C21H22N4O2 — CID 134144812

IUPACethyl 13-anilino-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(n1C)-c1nc(Nc3ccccc3)ncc1CCC2
InChIInChI=1S/C21H22N4O2/c1-3-27-20(26)17-12-14-8-7-9-15-13-22-21(23-16-10-5-4-6-11-16)24-18(15)19(14)25(17)2/h4-6,10-13H,3,7-9H2,1-2H3,(H,22,23,24)
InChIKeyASLDJSASBYHSQR-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.89
Rot. Bonds4

About ethyl 13-anilino-3-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-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate (PubChem CID 134144812) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 13-anilino-3-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-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
PubChem CID134144812
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nameethyl 13-anilino-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(n1C)-c1nc(Nc3ccccc3)ncc1CCC2
InChIInChI=1S/C21H22N4O2/c1-3-27-20(26)17-12-14-8-7-9-15-13-22-21(23-16-10-5-4-6-11-16)24-18(15)19(14)25(17)2/h4-6,10-13H,3,7-9H2,1-2H3,(H,22,23,24)
InChIKeyASLDJSASBYHSQR-UHFFFAOYSA-N
XLogP3.89
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-anilino-3-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-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate (CID 134144812) is ethyl 13-anilino-3-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-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-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(n1C)-c1nc(Nc3ccccc3)ncc1CCC2.
What is the InChIKey of ethyl 13-anilino-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
The InChIKey is ASLDJSASBYHSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-27-20(26)17-12-14-8-7-9-15-13-22-21(23-16-10-5-4-6-11-16)24-18(15)19(14)25(17)2/h4-6,10-13H,3,7-9H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 13-anilino-3-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-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 362.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-anilino-3-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 134144812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).