ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate

C21H23NO2 — CID 134838431

IUPACethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate
SMILESCCOC(=O)C12c3ccccc3C(C(C)C)(c3ccccc31)N2C
InChIInChI=1S/C21H23NO2/c1-5-24-19(23)21-17-12-8-6-10-15(17)20(14(2)3,22(21)4)16-11-7-9-13-18(16)21/h6-14H,5H2,1-4H3
InChIKeyLPZOXMVTBLLNGN-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.65
Rot. Bonds3

About ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate

ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate (PubChem CID 134838431) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate.

Molecular Properties

Compound Nameethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate
PubChem CID134838431
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate
SMILESCCOC(=O)C12c3ccccc3C(C(C)C)(c3ccccc31)N2C
InChIInChI=1S/C21H23NO2/c1-5-24-19(23)21-17-12-8-6-10-15(17)20(14(2)3,22(21)4)16-11-7-9-13-18(16)21/h6-14H,5H2,1-4H3
InChIKeyLPZOXMVTBLLNGN-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate?
The IUPAC name of ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate (CID 134838431) is ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate.
What is the SMILES notation for ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate?
The canonical SMILES for ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate is CCOC(=O)C12c3ccccc3C(C(C)C)(c3ccccc31)N2C.
What is the InChIKey of ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate?
The InChIKey is LPZOXMVTBLLNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-5-24-19(23)21-17-12-8-6-10-15(17)20(14(2)3,22(21)4)16-11-7-9-13-18(16)21/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate?
ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate is sourced from PubChem (CID 134838431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).