5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione

C27H26N4O6 — CID 78256730

IUPAC5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione
SMILESCCCCC(=O)N1C2=C(C(=O)c3ccccc32)C(c2cccc([N+](=O)[O-])c2)C2C(=O)N(C)C(=O)N(C)C21
InChIInChI=1S/C27H26N4O6/c1-4-5-13-19(32)30-23-17-11-6-7-12-18(17)24(33)21(23)20(15-9-8-10-16(14-15)31(36)37)22-25(30)28(2)27(35)29(3)26(22)34/h6-12,14,20,22,25H,4-5,13H2,1-3H3
InChIKeyGLGAHFTXGJLZEK-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.78
Rot. Bonds5

About 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione

5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione (PubChem CID 78256730) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione.

Molecular Properties

Compound Name5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione
PubChem CID78256730
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione
SMILESCCCCC(=O)N1C2=C(C(=O)c3ccccc32)C(c2cccc([N+](=O)[O-])c2)C2C(=O)N(C)C(=O)N(C)C21
InChIInChI=1S/C27H26N4O6/c1-4-5-13-19(32)30-23-17-11-6-7-12-18(17)24(33)21(23)20(15-9-8-10-16(14-15)31(36)37)22-25(30)28(2)27(35)29(3)26(22)34/h6-12,14,20,22,25H,4-5,13H2,1-3H3
InChIKeyGLGAHFTXGJLZEK-UHFFFAOYSA-N
XLogP3.78
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione?
The IUPAC name of 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione (CID 78256730) is 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione.
What is the SMILES notation for 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione?
The canonical SMILES for 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione is CCCCC(=O)N1C2=C(C(=O)c3ccccc32)C(c2cccc([N+](=O)[O-])c2)C2C(=O)N(C)C(=O)N(C)C21.
What is the InChIKey of 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione?
The InChIKey is GLGAHFTXGJLZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-4-5-13-19(32)30-23-17-11-6-7-12-18(17)24(33)21(23)20(15-9-8-10-16(14-15)31(36)37)22-25(30)28(2)27(35)29(3)26(22)34/h6-12,14,20,22,25H,4-5,13H2,1-3H3.
What are the key properties of 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione?
5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione has a molecular weight of 502.53 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(3-nitrophenyl)-9-pentanoyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,6,17-trione is sourced from PubChem (CID 78256730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).