1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

C26H28N2O6 — CID 21363714

IUPAC1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C2c4ccccc4CCN2C3=O)cc(OC)c1OC
InChIInChI=1S/C26H28N2O6/c1-32-20-13-16(14-21(33-2)24(20)34-3)23(29)26(31)28-18-9-6-10-19(28)25(30)27-12-11-15-7-4-5-8-17(15)22(18)27/h4-5,7-8,13-14,18-19,22H,6,9-12H2,1-3H3
InChIKeyNTWYIYULRGRJGU-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.78
Rot. Bonds5

About 1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (PubChem CID 21363714) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
PubChem CID21363714
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C2c4ccccc4CCN2C3=O)cc(OC)c1OC
InChIInChI=1S/C26H28N2O6/c1-32-20-13-16(14-21(33-2)24(20)34-3)23(29)26(31)28-18-9-6-10-19(28)25(30)27-12-11-15-7-4-5-8-17(15)22(18)27/h4-5,7-8,13-14,18-19,22H,6,9-12H2,1-3H3
InChIKeyNTWYIYULRGRJGU-UHFFFAOYSA-N
XLogP2.78
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (CID 21363714) is 1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is COc1cc(C(=O)C(=O)N2C3CCCC2C2c4ccccc4CCN2C3=O)cc(OC)c1OC.
What is the InChIKey of 1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The InChIKey is NTWYIYULRGRJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-32-20-13-16(14-21(33-2)24(20)34-3)23(29)26(31)28-18-9-6-10-19(28)25(30)27-12-11-15-7-4-5-8-17(15)22(18)27/h4-5,7-8,13-14,18-19,22H,6,9-12H2,1-3H3.
What are the key properties of 1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione has a molecular weight of 464.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 21363714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).