2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid

C29H37N5O5 — CID 123610139

About 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid

2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid (PubChem CID 123610139) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid
• PubChem CID: 123610139
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid
• SMILES: NC(=O)CON=C(C(=O)O)c1nc2ccccc2n(C2CC3CCC(C2)N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C29H37N5O5/c30-25(35)16-39-32-27(29(37)38)26-28(36)34(24-8-4-3-7-23(24)31-26)22-14-19-9-10-20(15-22)33(19)21-12-17-5-1-2-6-18(11-17)13-21/h3-4,7-8,17-22H,1-2,5-6,9-16H2,(H2,30,35)(H,37,38)
• InChIKey: GYFMNONREYGJBF-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
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 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid?

The IUPAC name of 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid (CID 123610139) is 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid.

What is the SMILES notation for 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid?

The canonical SMILES for 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid is NC(=O)CON=C(C(=O)O)c1nc2ccccc2n(C2CC3CCC(C2)N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid?

The InChIKey is GYFMNONREYGJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c30-25(35)16-39-32-27(29(37)38)26-28(36)34(24-8-4-3-7-23(24)31-26)22-14-19-9-10-20(15-22)33(19)21-12-17-5-1-2-6-18(11-17)13-21/h3-4,7-8,17-22H,1-2,5-6,9-16H2,(H2,30,35)(H,37,38).

What are the key properties of 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid?

2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid has a molecular weight of 535.65 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-2-oxoethoxy)imino-2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]acetic acid is sourced from PubChem (CID 123610139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).