ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate

C31H42N4O4 — CID 90255238

About ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate

ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate (PubChem CID 90255238) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
• PubChem CID: 90255238
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
• SMILES: CCOC(=O)CCC(=NOC)c1nc2ccccc2n(C2CC3CC[C@H](C2)N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C31H42N4O4/c1-3-39-29(36)14-13-27(33-38-2)30-31(37)35(28-10-5-4-9-26(28)32-30)25-18-22-11-12-23(19-25)34(22)24-16-20-7-6-8-21(15-20)17-24/h4-5,9-10,20-25H,3,6-8,11-19H2,1-2H3/t20?,21?,22-,23?,24?,25?/m1/s1
• InChIKey: OHZULCAZEWDJCO-GCQVQTGRSA-N
• XLogP: 5.23
• TPSA: 86.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate?

The IUPAC name of ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate (CID 90255238) is ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate.

What is the SMILES notation for ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate?

The canonical SMILES for ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate is CCOC(=O)CCC(=NOC)c1nc2ccccc2n(C2CC3CC[C@H](C2)N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate?

The InChIKey is OHZULCAZEWDJCO-GCQVQTGRSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-3-39-29(36)14-13-27(33-38-2)30-31(37)35(28-10-5-4-9-26(28)32-30)25-18-22-11-12-23(19-25)34(22)24-16-20-7-6-8-21(15-20)17-24/h4-5,9-10,20-25H,3,6-8,11-19H2,1-2H3/t20?,21?,22-,23?,24?,25?/m1/s1.

What are the key properties of ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate?

ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate has a molecular weight of 534.70 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate is sourced from PubChem (CID 90255238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).