methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate

C31H44N4O3 — CID 66819423

About methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate

methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 66819423) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate
• PubChem CID: 66819423
• Molecular Formula: C31H44N4O3
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.34
• IUPAC Name: methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1(Nc2nc3ccccc3n(C3CC4CCC(C3)N4C3CCCCCCC3)c2=O)CCCCC1
• InChI: InChI=1S/C31H44N4O3/c1-38-30(37)31(18-10-5-11-19-31)33-28-29(36)35(27-15-9-8-14-26(27)32-28)25-20-23-16-17-24(21-25)34(23)22-12-6-3-2-4-7-13-22/h8-9,14-15,22-25H,2-7,10-13,16-21H2,1H3,(H,32,33)
• InChIKey: JJJULKSXTJAGNE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate (CID 66819423) is methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate is COC(=O)C1(Nc2nc3ccccc3n(C3CC4CCC(C3)N4C3CCCCCCC3)c2=O)CCCCC1.

What is the InChIKey of methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate?

The InChIKey is JJJULKSXTJAGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-38-30(37)31(18-10-5-11-19-31)33-28-29(36)35(27-15-9-8-14-26(27)32-28)25-20-23-16-17-24(21-25)34(23)22-12-6-3-2-4-7-13-22/h8-9,14-15,22-25H,2-7,10-13,16-21H2,1H3,(H,32,33).

What are the key properties of methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate?

methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 520.72 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 66819423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).