ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate

C31H54N4O8 — CID 145086587

About ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate

ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 145086587) has the molecular formula C31H54N4O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 145086587
• Molecular Formula: C31H54N4O8
• Molecular Weight: 610.79 g/mol
• Exact Mass: 610.39
• IUPAC Name: ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC.CC(=O)CCCCn1nnc2c1CCC1C(CC2)C1COC(=O)NCCOCCOCCOCCOCCC(C)=O
• InChI: InChI=1S/C29H48N4O8.C2H6/c1-22(34)5-3-4-12-33-28-9-7-25-24(6-8-27(28)31-32-33)26(25)21-41-29(36)30-11-14-38-16-18-40-20-19-39-17-15-37-13-10-23(2)35;1-2/h24-26H,3-21H2,1-2H3,(H,30,36);1-2H3
• InChIKey: VUSZVOUORLTLOM-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 140.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
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 ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 145086587) is ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC.CC(=O)CCCCn1nnc2c1CCC1C(CC2)C1COC(=O)NCCOCCOCCOCCOCCC(C)=O.

What is the InChIKey of ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is VUSZVOUORLTLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O8.C2H6/c1-22(34)5-3-4-12-33-28-9-7-25-24(6-8-27(28)31-32-33)26(25)21-41-29(36)30-11-14-38-16-18-40-20-19-39-17-15-37-13-10-23(2)35;1-2/h24-26H,3-21H2,1-2H3,(H,30,36);1-2H3.

What are the key properties of ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 610.79 g/mol, XLogP of 3.58, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 145086587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).