1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

C27H30N2O6 — CID 24860366

IUPAC1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C2c4cc(C)ccc4CCN2C3=O)cc(OC)c1OC
InChIInChI=1S/C27H30N2O6/c1-15-8-9-16-10-11-28-23(18(16)12-15)19-6-5-7-20(26(28)31)29(19)27(32)24(30)17-13-21(33-2)25(35-4)22(14-17)34-3/h8-9,12-14,19-20,23H,5-7,10-11H2,1-4H3
InChIKeyQSQVKKFKZQGQFF-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.09
Rot. Bonds5

About 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (PubChem CID 24860366) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
PubChem CID24860366
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C2c4cc(C)ccc4CCN2C3=O)cc(OC)c1OC
InChIInChI=1S/C27H30N2O6/c1-15-8-9-16-10-11-28-23(18(16)12-15)19-6-5-7-20(26(28)31)29(19)27(32)24(30)17-13-21(33-2)25(35-4)22(14-17)34-3/h8-9,12-14,19-20,23H,5-7,10-11H2,1-4H3
InChIKeyQSQVKKFKZQGQFF-UHFFFAOYSA-N
XLogP3.09
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (CID 24860366) is 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is COc1cc(C(=O)C(=O)N2C3CCCC2C2c4cc(C)ccc4CCN2C3=O)cc(OC)c1OC.
What is the InChIKey of 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The InChIKey is QSQVKKFKZQGQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-15-8-9-16-10-11-28-23(18(16)12-15)19-6-5-7-20(26(28)31)29(19)27(32)24(30)17-13-21(33-2)25(35-4)22(14-17)34-3/h8-9,12-14,19-20,23H,5-7,10-11H2,1-4H3.
What are the key properties of 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione has a molecular weight of 478.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 24860366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).