ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate

C31H41N3O4 — CID 118329537

About ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate

ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate (PubChem CID 118329537) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
• PubChem CID: 118329537
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C31H41N3O4/c1-2-38-29(36)15-14-28(35)30-31(37)34(25-12-6-5-11-24(25)32-30)27-19-22-10-7-13-26(27)33(22)23-17-20-8-3-4-9-21(16-20)18-23/h5-6,11-12,20-23,26-27H,2-4,7-10,13-19H2,1H3/t20?,21?,22-,23?,26+,27+/m0/s1
• InChIKey: FECBIFLUYQXDAG-JKDYYKLESA-N
• XLogP: 5.45
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?

The IUPAC name of ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate (CID 118329537) is ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?

The InChIKey is FECBIFLUYQXDAG-JKDYYKLESA-N. The full InChI is InChI=1S/C31H41N3O4/c1-2-38-29(36)15-14-28(35)30-31(37)34(25-12-6-5-11-24(25)32-30)27-19-22-10-7-13-26(27)33(22)23-17-20-8-3-4-9-21(16-20)18-23/h5-6,11-12,20-23,26-27H,2-4,7-10,13-19H2,1H3/t20?,21?,22-,23?,26+,27+/m0/s1.

What are the key properties of ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?

ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate has a molecular weight of 519.69 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 118329537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).