(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H29N3O3 — CID 133115801

About (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133115801) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

• Compound Name: (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• PubChem CID: 133115801
• Molecular Formula: C21H29N3O3
• Molecular Weight: 371.48 g/mol
• Exact Mass: 371.22
• IUPAC Name: (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• SMILES: CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCn1c(C)cccc1=O)C2
• InChI: InChI=1S/C21H29N3O3/c1-15(2)9-11-24-18-8-7-17(21(24)27)13-22(14-18)19(25)10-12-23-16(3)5-4-6-20(23)26/h4-6,9,17-18H,7-8,10-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: ZLQUYBPQMNYJQK-MSOLQXFVSA-N
• XLogP: 1.96
• TPSA: 62.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.48
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The IUPAC name of (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133115801) is (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

What is the SMILES notation for (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The canonical SMILES for (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCn1c(C)cccc1=O)C2.

What is the InChIKey of (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The InChIKey is ZLQUYBPQMNYJQK-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15(2)9-11-24-18-8-7-17(21(24)27)13-22(14-18)19(25)10-12-23-16(3)5-4-6-20(23)26/h4-6,9,17-18H,7-8,10-14H2,1-3H3/t17-,18+/m1/s1.

What are the key properties of (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 371.48 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133115801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).