6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile

C24H29N7O3 — CID 159821237

About 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile

6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile (PubChem CID 159821237) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
• PubChem CID: 159821237
• Molecular Formula: C24H29N7O3
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.23
• IUPAC Name: 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
• SMILES: Cc1c(N2CCC[C@H]2COCCC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)cn2)cn[nH]c1=O
• InChI: InChI=1S/C24H29N7O3/c1-16-21(12-27-28-24(16)33)29-7-2-3-18(29)15-34-8-6-23(32)31-14-19-9-20(31)13-30(19)22-5-4-17(10-25)11-26-22/h4-5,11-12,18-20H,2-3,6-9,13-15H2,1H3,(H,28,33)/t18-,19-,20-/m0/s1
• InChIKey: HDDRYWRJHRVJOF-UFYCRDLUSA-N
• XLogP: 1.21
• TPSA: 118.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile (CID 159821237) is 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile is Cc1c(N2CCC[C@H]2COCCC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)cn2)cn[nH]c1=O.

What is the InChIKey of 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?

The InChIKey is HDDRYWRJHRVJOF-UFYCRDLUSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-16-21(12-27-28-24(16)33)29-7-2-3-18(29)15-34-8-6-23(32)31-14-19-9-20(31)13-30(19)22-5-4-17(10-25)11-26-22/h4-5,11-12,18-20H,2-3,6-9,13-15H2,1H3,(H,28,33)/t18-,19-,20-/m0/s1.

What are the key properties of 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile?

6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile has a molecular weight of 463.54 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 159821237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).