4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione

C29H31N3O9 — CID 21363707

IUPAC4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione
SMILESCOc1cc(OC)cc(N2C=C3C4CCCC(C(=O)N3CC2=O)N4C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C29H31N3O9/c1-37-18-11-17(12-19(13-18)38-2)30-14-22-20-7-6-8-21(28(35)31(22)15-25(30)33)32(20)29(36)26(34)16-9-23(39-3)27(41-5)24(10-16)40-4/h9-14,20-21H,6-8,15H2,1-5H3
InChIKeyDUBOXPZAXSLXCM-UHFFFAOYSA-N
MW565.58 g/mol
LogP2.39
Rot. Bonds8

About 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione

4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione (PubChem CID 21363707) has the molecular formula C29H31N3O9 and a molecular weight of 565.58 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione
PubChem CID21363707
Molecular FormulaC29H31N3O9
Molecular Weight565.58 g/mol
Exact Mass565.21
IUPAC Name4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione
SMILESCOc1cc(OC)cc(N2C=C3C4CCCC(C(=O)N3CC2=O)N4C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C29H31N3O9/c1-37-18-11-17(12-19(13-18)38-2)30-14-22-20-7-6-8-21(28(35)31(22)15-25(30)33)32(20)29(36)26(34)16-9-23(39-3)27(41-5)24(10-16)40-4/h9-14,20-21H,6-8,15H2,1-5H3
InChIKeyDUBOXPZAXSLXCM-UHFFFAOYSA-N
XLogP2.39
TPSA124.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione (CID 21363707) is 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione is COc1cc(OC)cc(N2C=C3C4CCCC(C(=O)N3CC2=O)N4C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione?
The InChIKey is DUBOXPZAXSLXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O9/c1-37-18-11-17(12-19(13-18)38-2)30-14-22-20-7-6-8-21(28(35)31(22)15-25(30)33)32(20)29(36)26(34)16-9-23(39-3)27(41-5)24(10-16)40-4/h9-14,20-21H,6-8,15H2,1-5H3.
What are the key properties of 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione?
4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione has a molecular weight of 565.58 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione is sourced from PubChem (CID 21363707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).