3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione

C18H23N5O3 — CID 72837379

About 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione

3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione (PubChem CID 72837379) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione
• PubChem CID: 72837379
• Molecular Formula: C18H23N5O3
• Molecular Weight: 357.41 g/mol
• Exact Mass: 357.18
• IUPAC Name: 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione
• SMILES: O=C1CNC(=O)N1CC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2
• InChI: InChI=1S/C18H23N5O3/c24-16-7-20-18(26)23(16)12-17(25)22-10-14-3-4-15(22)11-21(9-14)8-13-2-1-5-19-6-13/h1-2,5-6,14-15H,3-4,7-12H2,(H,20,26)/t14-,15+/m0/s1
• InChIKey: RBPNLWDTANYJQM-LSDHHAIUSA-N
• XLogP: 0.06
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.41
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione (CID 72837379) is 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2.

What is the InChIKey of 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione?

The InChIKey is RBPNLWDTANYJQM-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-16-7-20-18(26)23(16)12-17(25)22-10-14-3-4-15(22)11-21(9-14)8-13-2-1-5-19-6-13/h1-2,5-6,14-15H,3-4,7-12H2,(H,20,26)/t14-,15+/m0/s1.

What are the key properties of 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione?

3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione has a molecular weight of 357.41 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 72837379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).