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

C21H22N4O2 — CID 134148180

IUPACethyl 13-amino-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(N)ncc1CCC2
InChIInChI=1S/C21H22N4O2/c1-2-27-20(26)17-11-15-9-6-10-16-12-23-21(22)24-18(16)19(15)25(17)13-14-7-4-3-5-8-14/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3,(H2,22,23,24)
InChIKeyZFQAASLRTXVNQH-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.24
Rot. Bonds4

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

ethyl 13-amino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate (PubChem CID 134148180) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 13-amino-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-amino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
PubChem CID134148180
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nameethyl 13-amino-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(N)ncc1CCC2
InChIInChI=1S/C21H22N4O2/c1-2-27-20(26)17-11-15-9-6-10-16-12-23-21(22)24-18(16)19(15)25(17)13-14-7-4-3-5-8-14/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3,(H2,22,23,24)
InChIKeyZFQAASLRTXVNQH-UHFFFAOYSA-N
XLogP3.24
TPSA83.03 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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-amino-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-amino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate (CID 134148180) is ethyl 13-amino-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-amino-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-amino-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(N)ncc1CCC2.
What is the InChIKey of ethyl 13-amino-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 ZFQAASLRTXVNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-27-20(26)17-11-15-9-6-10-16-12-23-21(22)24-18(16)19(15)25(17)13-14-7-4-3-5-8-14/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3,(H2,22,23,24).
What are the key properties of ethyl 13-amino-3-benzyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate?
ethyl 13-amino-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 362.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-amino-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 134148180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).