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-(3,4-dimethoxyphenyl)ethane-1,2-dione

C27H30N2O7 — CID 24860373

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-(3,4-dimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H30N2O7/c1-33-17-12-15-10-11-28-24(23(15)22(14-17)36-4)18-6-5-7-19(26(28)31)29(18)27(32)25(30)16-8-9-20(34-2)21(13-16)35-3/h8-9,12-14,18-19,24H,5-7,10-11H2,1-4H3
InChIKeyFSUVKKORMQCXSX-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-(3,4-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-(3,4-dimethoxyphenyl)ethane-1,2-dione (PubChem CID 24860373) 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-(3,4-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-(3,4-dimethoxyphenyl)ethane-1,2-dione
PubChem CID24860373
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-(3,4-dimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H30N2O7/c1-33-17-12-15-10-11-28-24(23(15)22(14-17)36-4)18-6-5-7-19(26(28)31)29(18)27(32)25(30)16-8-9-20(34-2)21(13-16)35-3/h8-9,12-14,18-19,24H,5-7,10-11H2,1-4H3
InChIKeyFSUVKKORMQCXSX-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'}

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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-(3,4-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-(3,4-dimethoxyphenyl)ethane-1,2-dione (CID 24860373) 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-(3,4-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-(3,4-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-(3,4-dimethoxyphenyl)ethane-1,2-dione is COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccc(OC)c(OC)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-(3,4-dimethoxyphenyl)ethane-1,2-dione?
The InChIKey is FSUVKKORMQCXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-33-17-12-15-10-11-28-24(23(15)22(14-17)36-4)18-6-5-7-19(26(28)31)29(18)27(32)25(30)16-8-9-20(34-2)21(13-16)35-3/h8-9,12-14,18-19,24H,5-7,10-11H2,1-4H3.
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-(3,4-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-(3,4-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-(3,4-dimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 24860373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).