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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[(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
SMILESCc1c(N2CCC[C@H]2COCCC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)cn2)cn[nH]c1=O
InChIInChI=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
InChIKeyHDDRYWRJHRVJOF-UFYCRDLUSA-N
MW463.54 g/mol
LogP1.21
Rot. Bonds7

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 Name6-[(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 CID159821237
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name6-[(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
SMILESCc1c(N2CCC[C@H]2COCCC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)cn2)cn[nH]c1=O
InChIInChI=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
InChIKeyHDDRYWRJHRVJOF-UFYCRDLUSA-N
XLogP1.21
TPSA118.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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