2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid

C29H37N5O4 — CID 90255245

About 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid

2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid (PubChem CID 90255245) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid
• PubChem CID: 90255245
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid
• SMILES: O=C(O)C/N=C/C(=O)Nc1nc2ccccc2n(C2CC3CCC[C@H](C2)N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C29H37N5O4/c35-26(16-30-17-27(36)37)32-28-29(38)34(25-10-2-1-9-24(25)31-28)23-14-20-7-4-8-21(15-23)33(20)22-12-18-5-3-6-19(11-18)13-22/h1-2,9-10,16,18-23H,3-8,11-15,17H2,(H,36,37)(H,31,32,35)/b30-16+/t18?,19?,20-,21?,22?,23?/m1/s1
• InChIKey: VVWHRECXTVTOLK-BJNFFCNSSA-N
• XLogP: 4.02
• TPSA: 116.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid?

The IUPAC name of 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid (CID 90255245) is 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid?

The canonical SMILES for 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid is O=C(O)C/N=C/C(=O)Nc1nc2ccccc2n(C2CC3CCC[C@H](C2)N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid?

The InChIKey is VVWHRECXTVTOLK-BJNFFCNSSA-N. The full InChI is InChI=1S/C29H37N5O4/c35-26(16-30-17-27(36)37)32-28-29(38)34(25-10-2-1-9-24(25)31-28)23-14-20-7-4-8-21(15-23)33(20)22-12-18-5-3-6-19(11-18)13-22/h1-2,9-10,16,18-23H,3-8,11-15,17H2,(H,36,37)(H,31,32,35)/b30-16+/t18?,19?,20-,21?,22?,23?/m1/s1.

What are the key properties of 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid?

2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid has a molecular weight of 519.65 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[(5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-oxoethylidene]amino]acetic acid is sourced from PubChem (CID 90255245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).