1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile

C24H25N3O3 — CID 158648022

About 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile

1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 158648022) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 158648022
• Molecular Formula: C24H25N3O3
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.19
• IUPAC Name: 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(c2ccc(C#CC3CN(C(=O)N4CC[C@@H]5OCC(=O)C[C@@H]5C4)C3)cc2)CC1
• InChI: InChI=1S/C24H25N3O3/c25-16-24(8-9-24)20-5-3-17(4-6-20)1-2-18-12-27(13-18)23(29)26-10-7-22-19(14-26)11-21(28)15-30-22/h3-6,18-19,22H,7-15H2/t19-,22+/m1/s1
• InChIKey: IBEZUFYUPYNJHV-KNQAVFIVSA-N
• XLogP: 2.32
• TPSA: 73.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile (CID 158648022) is 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(C#CC3CN(C(=O)N4CC[C@@H]5OCC(=O)C[C@@H]5C4)C3)cc2)CC1.

What is the InChIKey of 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is IBEZUFYUPYNJHV-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H25N3O3/c25-16-24(8-9-24)20-5-3-17(4-6-20)1-2-18-12-27(13-18)23(29)26-10-7-22-19(14-26)11-21(28)15-30-22/h3-6,18-19,22H,7-15H2/t19-,22+/m1/s1.

What are the key properties of 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile?

1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 403.48 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carbonyl]azetidin-3-yl]ethynyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158648022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).