[(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium

C21H27N6O3+ — CID 144786629

About [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium

[(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium (PubChem CID 144786629) has the molecular formula C21H27N6O3+ and a molecular weight of 411.49 g/mol. Its IUPAC name is [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium.

Molecular Properties

• Compound Name: [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium
• PubChem CID: 144786629
• Molecular Formula: C21H27N6O3+
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.21
• IUPAC Name: [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium
• SMILES: [H]/N=C/C(=C\[NH2+]C1COC1)c1cc2ncn(C3CC3)c2c(O[C@H](C)[C@H]2CNC(=O)C2)n1
• InChI: InChI=1S/C21H26N6O3/c1-12(13-4-19(28)24-7-13)30-21-20-18(25-11-27(20)16-2-3-16)5-17(26-21)14(6-22)8-23-15-9-29-10-15/h5-6,8,11-13,15-16,22-23H,2-4,7,9-10H2,1H3,(H,24,28)/p+1/b14-8+,22-6+/t12-,13-/m1/s1
• InChIKey: YBCUYEQSQVYQKM-BIJBFFMFSA-O
• XLogP: 0.62
• TPSA: 118.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium?

The IUPAC name of [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium (CID 144786629) is [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium.

What is the SMILES notation for [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium?

The canonical SMILES for [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium is [H]/N=C/C(=C\[NH2+]C1COC1)c1cc2ncn(C3CC3)c2c(O[C@H](C)[C@H]2CNC(=O)C2)n1.

What is the InChIKey of [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium?

The InChIKey is YBCUYEQSQVYQKM-BIJBFFMFSA-O. The full InChI is InChI=1S/C21H26N6O3/c1-12(13-4-19(28)24-7-13)30-21-20-18(25-11-27(20)16-2-3-16)5-17(26-21)14(6-22)8-23-15-9-29-10-15/h5-6,8,11-13,15-16,22-23H,2-4,7,9-10H2,1H3,(H,24,28)/p+1/b14-8+,22-6+/t12-,13-/m1/s1.

What are the key properties of [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium?

[(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium has a molecular weight of 411.49 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium is sourced from PubChem (CID 144786629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).