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

C27H30N2O7 — CID 11851095

IUPAC1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(OC)cc(C(=O)C(=O)N2C3CCCC2C2c4c(cc(OC)cc4OC)CCN2C3=O)c1
InChIInChI=1S/C27H30N2O7/c1-33-17-11-16(12-18(13-17)34-2)25(30)27(32)29-20-6-5-7-21(29)26(31)28-9-8-15-10-19(35-3)14-22(36-4)23(15)24(20)28/h10-14,20-21,24H,5-9H2,1-4H3
InChIKeyPEJPMTSAMVAWNM-UHFFFAOYSA-N
MW494.54 g/mol
LogP2.79
Rot. Bonds6

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

1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione (PubChem CID 11851095) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
PubChem CID11851095
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(OC)cc(C(=O)C(=O)N2C3CCCC2C2c4c(cc(OC)cc4OC)CCN2C3=O)c1
InChIInChI=1S/C27H30N2O7/c1-33-17-11-16(12-18(13-17)34-2)25(30)27(32)29-20-6-5-7-21(29)26(31)28-9-8-15-10-19(35-3)14-22(36-4)23(15)24(20)28/h10-14,20-21,24H,5-9H2,1-4H3
InChIKeyPEJPMTSAMVAWNM-UHFFFAOYSA-N
XLogP2.79
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione (CID 11851095) is 1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione is COc1cc(OC)cc(C(=O)C(=O)N2C3CCCC2C2c4c(cc(OC)cc4OC)CCN2C3=O)c1.
What is the InChIKey of 1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
The InChIKey is PEJPMTSAMVAWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-33-17-11-16(12-18(13-17)34-2)25(30)27(32)29-20-6-5-7-21(29)26(31)28-9-8-15-10-19(35-3)14-22(36-4)23(15)24(20)28/h10-14,20-21,24H,5-9H2,1-4H3.
What are the key properties of 1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione?
1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione has a molecular weight of 494.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,5-dimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 11851095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).