1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione

C19H21N5O3 — CID 72854883

About 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione

1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione (PubChem CID 72854883) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• PubChem CID: 72854883
• Molecular Formula: C19H21N5O3
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.16
• IUPAC Name: 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
• SMILES: Cn1cccc1C(=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1cnccn1)C2
• InChI: InChI=1S/C19H21N5O3/c1-22-8-2-3-16(22)17(25)19(27)24-11-13-4-5-14(24)12-23(10-13)18(26)15-9-20-6-7-21-15/h2-3,6-9,13-14H,4-5,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: VNJLGDWIZYNTFS-UONOGXRCSA-N
• XLogP: 0.76
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione?

The IUPAC name of 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione (CID 72854883) is 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione?

The canonical SMILES for 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione is Cn1cccc1C(=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1cnccn1)C2.

What is the InChIKey of 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione?

The InChIKey is VNJLGDWIZYNTFS-UONOGXRCSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-22-8-2-3-16(22)17(25)19(27)24-11-13-4-5-14(24)12-23(10-13)18(26)15-9-20-6-7-21-15/h2-3,6-9,13-14H,4-5,10-12H2,1H3/t13-,14+/m0/s1.

What are the key properties of 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione?

1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione has a molecular weight of 367.41 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione is sourced from PubChem (CID 72854883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).