6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C25H25N3O3 — CID 118884643

IUPAC6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESC=C(O)c1ccc(Cn2c3c(c4ccccc42)CC2C(=O)N(CC)CC(=O)N2C3)cc1
InChIInChI=1S/C25H25N3O3/c1-3-26-15-24(30)28-14-23-20(12-22(28)25(26)31)19-6-4-5-7-21(19)27(23)13-17-8-10-18(11-9-17)16(2)29/h4-11,22,29H,2-3,12-15H2,1H3
InChIKeyQSQJSZVYVPLJKN-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.33
Rot. Bonds4

About 6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 118884643) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID118884643
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESC=C(O)c1ccc(Cn2c3c(c4ccccc42)CC2C(=O)N(CC)CC(=O)N2C3)cc1
InChIInChI=1S/C25H25N3O3/c1-3-26-15-24(30)28-14-23-20(12-22(28)25(26)31)19-6-4-5-7-21(19)27(23)13-17-8-10-18(11-9-17)16(2)29/h4-11,22,29H,2-3,12-15H2,1H3
InChIKeyQSQJSZVYVPLJKN-UHFFFAOYSA-N
XLogP3.33
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of 6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 118884643) is 6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for 6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for 6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is C=C(O)c1ccc(Cn2c3c(c4ccccc42)CC2C(=O)N(CC)CC(=O)N2C3)cc1.
What is the InChIKey of 6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is QSQJSZVYVPLJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-3-26-15-24(30)28-14-23-20(12-22(28)25(26)31)19-6-4-5-7-21(19)27(23)13-17-8-10-18(11-9-17)16(2)29/h4-11,22,29H,2-3,12-15H2,1H3.
What are the key properties of 6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 415.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 118884643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).