ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate

C21H26N2O2 — CID 69247408

IUPACethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c2c1C1CCC2C1
InChIInChI=1S/C21H26N2O2/c1-5-25-20(24)18-17-13-6-7-14(12-13)19(17)23(22-18)16-10-8-15(9-11-16)21(2,3)4/h8-11,13-14H,5-7,12H2,1-4H3
InChIKeySOJPUNXWUWEXIY-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.71
Rot. Bonds3

About ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate

ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 69247408) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
PubChem CID69247408
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nameethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c2c1C1CCC2C1
InChIInChI=1S/C21H26N2O2/c1-5-25-20(24)18-17-13-6-7-14(12-13)19(17)23(22-18)16-10-8-15(9-11-16)21(2,3)4/h8-11,13-14H,5-7,12H2,1-4H3
InChIKeySOJPUNXWUWEXIY-UHFFFAOYSA-N
XLogP4.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 69247408) is ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is CCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c2c1C1CCC2C1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
The InChIKey is SOJPUNXWUWEXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-5-25-20(24)18-17-13-6-7-14(12-13)19(17)23(22-18)16-10-8-15(9-11-16)21(2,3)4/h8-11,13-14H,5-7,12H2,1-4H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate?
ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 69247408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).