methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate

C33H63N3O8 — CID 158497909

About methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate

methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate (PubChem CID 158497909) has the molecular formula C33H63N3O8 and a molecular weight of 629.88 g/mol. Its IUPAC name is methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate.

Molecular Properties

• Compound Name: methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate
• PubChem CID: 158497909
• Molecular Formula: C33H63N3O8
• Molecular Weight: 629.88 g/mol
• Exact Mass: 629.46
• IUPAC Name: methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate
• SMILES: C.C.C.CCCC(=O)CCCOCCOCCOCCn1nnc2c1CCC1C(CC2)C1COC(=O)CCCOCCOC
• InChI: InChI=1S/C30H51N3O8.3CH4/c1-3-6-24(34)7-4-14-38-19-21-40-22-20-39-16-13-33-29-12-10-26-25(9-11-28(29)31-32-33)27(26)23-41-30(35)8-5-15-37-18-17-36-2;;;/h25-27H,3-23H2,1-2H3;3*1H4
• InChIKey: HJNFYOFLHSRSGN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 120.23 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.88
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate?

The IUPAC name of methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate (CID 158497909) is methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate.

What is the SMILES notation for methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate?

The canonical SMILES for methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate is C.C.C.CCCC(=O)CCCOCCOCCOCCn1nnc2c1CCC1C(CC2)C1COC(=O)CCCOCCOC.

What is the InChIKey of methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate?

The InChIKey is HJNFYOFLHSRSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O8.3CH4/c1-3-6-24(34)7-4-14-38-19-21-40-22-20-39-16-13-33-29-12-10-26-25(9-11-28(29)31-32-33)27(26)23-41-30(35)8-5-15-37-18-17-36-2;;;/h25-27H,3-23H2,1-2H3;3*1H4.

What are the key properties of methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate?

methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate has a molecular weight of 629.88 g/mol, XLogP of 5.11, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate is sourced from PubChem (CID 158497909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).