[3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid

C30H40N3O4P — CID 163710163

About [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid

[3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid (PubChem CID 163710163) has the molecular formula C30H40N3O4P and a molecular weight of 537.64 g/mol. Its IUPAC name is [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid
• PubChem CID: 163710163
• Molecular Formula: C30H40N3O4P
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.28
• IUPAC Name: [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid
• SMILES: O=c1c(P(=O)(O)O)nc2ccccc2n1[C@H]1C[C@@H]2CC3CC([C@H](C3)C1)N([C@H]1CC3CC4CC(C3)[C@H](C4)C1)C2
• InChI: InChI=1S/C30H40N3O4P/c34-30-29(38(35,36)37)31-26-3-1-2-4-27(26)33(30)25-12-20-6-19-10-23(15-25)28(13-19)32(16-20)24-11-18-5-17-7-21(9-18)22(8-17)14-24/h1-4,17-25,28H,5-16H2,(H2,35,36,37)/t17?,18?,19?,20-,21?,22+,23+,24-,25-,28?/m0/s1
• InChIKey: KINJVFVLIAURSZ-IMOBZGGDSA-N
• XLogP: 4.47
• TPSA: 95.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid?

The IUPAC name of [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid (CID 163710163) is [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid.

What is the SMILES notation for [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid?

The canonical SMILES for [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid is O=c1c(P(=O)(O)O)nc2ccccc2n1[C@H]1C[C@@H]2CC3CC([C@H](C3)C1)N([C@H]1CC3CC4CC(C3)[C@H](C4)C1)C2.

What is the InChIKey of [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid?

The InChIKey is KINJVFVLIAURSZ-IMOBZGGDSA-N. The full InChI is InChI=1S/C30H40N3O4P/c34-30-29(38(35,36)37)31-26-3-1-2-4-27(26)33(30)25-12-20-6-19-10-23(15-25)28(13-19)32(16-20)24-11-18-5-17-7-21(9-18)22(8-17)14-24/h1-4,17-25,28H,5-16H2,(H2,35,36,37)/t17?,18?,19?,20-,21?,22+,23+,24-,25-,28?/m0/s1.

What are the key properties of [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid?

[3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid has a molecular weight of 537.64 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-oxo-4-[(3R,5S,7S)-9-[(3R,5S)-5-tricyclo[5.3.1.03,9]undecanyl]-9-azatricyclo[5.4.1.03,10]dodecan-5-yl]quinoxalin-2-yl]phosphonic acid is sourced from PubChem (CID 163710163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).