1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

C25H28N4O — CID 58911168

About 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (PubChem CID 58911168) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
• PubChem CID: 58911168
• Molecular Formula: C25H28N4O
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.23
• IUPAC Name: 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
• SMILES: CCC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
• InChI: InChI=1S/C25H28N4O/c1-2-24(30)29-17-22-14-23(29)16-28(22)21-9-7-18(8-10-21)13-19-5-4-12-27-25(19)20-6-3-11-26-15-20/h3,6-11,13,15,22-23H,2,4-5,12,14,16-17H2,1H3/b19-13+/t22-,23-/m1/s1
• InChIKey: OPCSFJAWXNDIMA-PAAAFGHOSA-N
• XLogP: 3.95
• TPSA: 48.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?

The IUPAC name of 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (CID 58911168) is 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.

What is the SMILES notation for 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?

The canonical SMILES for 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is CCC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.

What is the InChIKey of 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?

The InChIKey is OPCSFJAWXNDIMA-PAAAFGHOSA-N. The full InChI is InChI=1S/C25H28N4O/c1-2-24(30)29-17-22-14-23(29)16-28(22)21-9-7-18(8-10-21)13-19-5-4-12-27-25(19)20-6-3-11-26-15-20/h3,6-11,13,15,22-23H,2,4-5,12,14,16-17H2,1H3/b19-13+/t22-,23-/m1/s1.

What are the key properties of 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?

1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one has a molecular weight of 400.53 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is sourced from PubChem (CID 58911168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).