ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C19H17N3O3 — CID 135894286

IUPACethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(-c4cccc(OC)c4)nc23)[nH]1
InChIInChI=1S/C19H17N3O3/c1-3-25-19(23)16-10-14-15(20-16)7-8-22-11-17(21-18(14)22)12-5-4-6-13(9-12)24-2/h4-11,20H,3H2,1-2H3
InChIKeyCBMOHPDYIKHTLS-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.67
Rot. Bonds4

About ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 135894286) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID135894286
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Nameethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(-c4cccc(OC)c4)nc23)[nH]1
InChIInChI=1S/C19H17N3O3/c1-3-25-19(23)16-10-14-15(20-16)7-8-22-11-17(21-18(14)22)12-5-4-6-13(9-12)24-2/h4-11,20H,3H2,1-2H3
InChIKeyCBMOHPDYIKHTLS-UHFFFAOYSA-N
XLogP3.67
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 135894286) is ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCOC(=O)c1cc2c(ccn3cc(-c4cccc(OC)c4)nc23)[nH]1.
What is the InChIKey of ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is CBMOHPDYIKHTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-3-25-19(23)16-10-14-15(20-16)7-8-22-11-17(21-18(14)22)12-5-4-6-13(9-12)24-2/h4-11,20H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 135894286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).