[5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate

C23H20N4O2 — CID 3939547

IUPAC[5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
SMILESCCc1cccc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)c1
InChIInChI=1S/C23H20N4O2/c1-4-16-8-7-9-17(12-16)26-13-20(29-15(3)28)21-22(26)24-14(2)27-19-11-6-5-10-18(19)25-23(21)27/h5-13H,4H2,1-3H3
InChIKeyGDEDEKRAPMYWIO-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.62
Rot. Bonds3

About [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate

[5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate (PubChem CID 3939547) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate.

Molecular Properties

Compound Name[5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
PubChem CID3939547
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name[5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
SMILESCCc1cccc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)c1
InChIInChI=1S/C23H20N4O2/c1-4-16-8-7-9-17(12-16)26-13-20(29-15(3)28)21-22(26)24-14(2)27-19-11-6-5-10-18(19)25-23(21)27/h5-13H,4H2,1-3H3
InChIKeyGDEDEKRAPMYWIO-UHFFFAOYSA-N
XLogP4.62
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The IUPAC name of [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate (CID 3939547) is [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate.
What is the SMILES notation for [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The canonical SMILES for [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate is CCc1cccc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)c1.
What is the InChIKey of [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The InChIKey is GDEDEKRAPMYWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-4-16-8-7-9-17(12-16)26-13-20(29-15(3)28)21-22(26)24-14(2)27-19-11-6-5-10-18(19)25-23(21)27/h5-13H,4H2,1-3H3.
What are the key properties of [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
[5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate has a molecular weight of 384.44 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate is sourced from PubChem (CID 3939547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).