ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate

C31H41N3O5 — CID 90255440

About ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate

ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate (PubChem CID 90255440) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
• PubChem CID: 90255440
• Molecular Formula: C31H41N3O5
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C31H41N3O5/c1-2-39-29(36)12-11-28(35)30-31(37)34(27-10-6-5-9-26(27)32-30)23-16-24-18-38-19-25(17-23)33(24)22-14-20-7-3-4-8-21(13-20)15-22/h5-6,9-10,20-25H,2-4,7-8,11-19H2,1H3/t20?,21?,22?,23?,24-,25+
• InChIKey: ADLYNJFWNJXDIL-GIGLSCAZSA-N
• XLogP: 4.69
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?

The IUPAC name of ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate (CID 90255440) is ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?

The InChIKey is ADLYNJFWNJXDIL-GIGLSCAZSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-2-39-29(36)12-11-28(35)30-31(37)34(27-10-6-5-9-26(27)32-30)23-16-24-18-38-19-25(17-23)33(24)22-14-20-7-3-4-8-21(13-20)15-22/h5-6,9-10,20-25H,2-4,7-8,11-19H2,1H3/t20?,21?,22?,23?,24-,25+.

What are the key properties of ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?

ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate has a molecular weight of 535.69 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 90255440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).