9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C23H22N4O4 — CID 46265710

IUPAC9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCCOc1cccc(C2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)c1O
InChIInChI=1S/C23H22N4O4/c1-4-31-17-11-7-8-13(21(17)28)18-20-19-14(22(29)26(3)23(30)25(19)2)12-27(20)16-10-6-5-9-15(16)24-18/h5-12,18,24,28H,4H2,1-3H3
InChIKeyVREXQTXIFLWAFQ-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.65
Rot. Bonds3

About 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 46265710) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID46265710
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCCOc1cccc(C2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)c1O
InChIInChI=1S/C23H22N4O4/c1-4-31-17-11-7-8-13(21(17)28)18-20-19-14(22(29)26(3)23(30)25(19)2)12-27(20)16-10-6-5-9-15(16)24-18/h5-12,18,24,28H,4H2,1-3H3
InChIKeyVREXQTXIFLWAFQ-UHFFFAOYSA-N
XLogP2.65
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 46265710) is 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is CCOc1cccc(C2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)c1O.
What is the InChIKey of 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is VREXQTXIFLWAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-4-31-17-11-7-8-13(21(17)28)18-20-19-14(22(29)26(3)23(30)25(19)2)12-27(20)16-10-6-5-9-15(16)24-18/h5-12,18,24,28H,4H2,1-3H3.
What are the key properties of 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 418.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 46265710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).