2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid

C29H36N6O4 — CID 118242069

About 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid

2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid (PubChem CID 118242069) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid
• PubChem CID: 118242069
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid
• SMILES: O=C(O)Cn1c(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C3C[C@H]4CCC[C@@H](C3)C4)c2=O)n[nH]c1=O
• InChI: InChI=1S/C29H36N6O4/c36-25(37)16-33-27(31-32-29(33)39)26-28(38)35(24-10-2-1-9-23(24)30-26)22-14-19-7-4-8-20(15-22)34(19)21-12-17-5-3-6-18(11-17)13-21/h1-2,9-10,17-22H,3-8,11-16H2,(H,32,39)(H,36,37)/t17-,18+,19-,20+,21?,22?
• InChIKey: ZISYCGNCUYBAID-JEYFUZRVSA-N
• XLogP: 3.56
• TPSA: 126.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid?

The IUPAC name of 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid (CID 118242069) is 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid.

What is the SMILES notation for 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid?

The canonical SMILES for 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid is O=C(O)Cn1c(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C3C[C@H]4CCC[C@@H](C3)C4)c2=O)n[nH]c1=O.

What is the InChIKey of 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid?

The InChIKey is ZISYCGNCUYBAID-JEYFUZRVSA-N. The full InChI is InChI=1S/C29H36N6O4/c36-25(37)16-33-27(31-32-29(33)39)26-28(38)35(24-10-2-1-9-23(24)30-26)22-14-19-7-4-8-20(15-22)34(19)21-12-17-5-3-6-18(11-17)13-21/h1-2,9-10,17-22H,3-8,11-16H2,(H,32,39)(H,36,37)/t17-,18+,19-,20+,21?,22?.

What are the key properties of 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid?

2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid has a molecular weight of 532.65 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid is sourced from PubChem (CID 118242069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).