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

C22H24N4O3 — CID 134152228

IUPACethyl 13-amino-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(N)ncc1CCC2
InChIInChI=1S/C22H24N4O3/c1-3-29-21(27)18-11-15-5-4-6-16-12-24-22(23)25-19(16)20(15)26(18)13-14-7-9-17(28-2)10-8-14/h7-12H,3-6,13H2,1-2H3,(H2,23,24,25)
InChIKeyXUWSVEMVWHLIKJ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.25
Rot. Bonds5

About ethyl 13-amino-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-amino-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 134152228) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 13-amino-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-amino-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 CID134152228
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl 13-amino-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(N)ncc1CCC2
InChIInChI=1S/C22H24N4O3/c1-3-29-21(27)18-11-15-5-4-6-16-12-24-22(23)25-19(16)20(15)26(18)13-14-7-9-17(28-2)10-8-14/h7-12H,3-6,13H2,1-2H3,(H2,23,24,25)
InChIKeyXUWSVEMVWHLIKJ-UHFFFAOYSA-N
XLogP3.25
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 13-amino-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-amino-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-amino-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 134152228) is ethyl 13-amino-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-amino-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-amino-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(N)ncc1CCC2.
What is the InChIKey of ethyl 13-amino-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 XUWSVEMVWHLIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-29-21(27)18-11-15-5-4-6-16-12-24-22(23)25-19(16)20(15)26(18)13-14-7-9-17(28-2)10-8-14/h7-12H,3-6,13H2,1-2H3,(H2,23,24,25).
What are the key properties of ethyl 13-amino-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-amino-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 392.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-amino-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 134152228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).