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

C27H35N3O7 — CID 160938992

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

4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane (PubChem CID 160938992) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane.

Molecular Properties

• Compound Name: 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane
• PubChem CID: 160938992
• Molecular Formula: C27H35N3O7
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.25
• IUPAC Name: 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane
• SMILES: C.COc1cc(C(=O)C(=O)N2C3CCCC2C2=CN(C4CCCC4)C(=O)CN2C3=O)cc(OC)c1OC
• InChI: InChI=1S/C26H31N3O7.CH4/c1-34-20-11-15(12-21(35-2)24(20)36-3)23(31)26(33)29-17-9-6-10-18(29)25(32)28-14-22(30)27(13-19(17)28)16-7-4-5-8-16;/h11-13,16-18H,4-10,14H2,1-3H3;1H4
• InChIKey: SUGGEJVUJXIEQK-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 105.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane?

The IUPAC name of 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane (CID 160938992) is 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane.

What is the SMILES notation for 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane?

The canonical SMILES for 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane is C.COc1cc(C(=O)C(=O)N2C3CCCC2C2=CN(C4CCCC4)C(=O)CN2C3=O)cc(OC)c1OC.

What is the InChIKey of 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane?

The InChIKey is SUGGEJVUJXIEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7.CH4/c1-34-20-11-15(12-21(35-2)24(20)36-3)23(31)26(33)29-17-9-6-10-18(29)25(32)28-14-22(30)27(13-19(17)28)16-7-4-5-8-16;/h11-13,16-18H,4-10,14H2,1-3H3;1H4.

What are the key properties of 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane?

4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane has a molecular weight of 513.59 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopentyl-13-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridec-2-ene-5,8-dione;methane is sourced from PubChem (CID 160938992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).