5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C22H24N4O3 — CID 112500052

IUPAC5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILES[C-]#[N+]c1ccc(NCC2CCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)nc1
InChIInChI=1S/C22H24N4O3/c1-14-17(6-7-18-19(14)13-29-22(18)28)20(27)12-26-9-3-4-16(26)11-25-21-8-5-15(23-2)10-24-21/h5-8,10,16,20,27H,3-4,9,11-13H2,1H3,(H,24,25)/t16?,20-/m0/s1
InChIKeyGEEMYPXYKAFEDX-FZCLLLDFSA-N
MW392.46 g/mol
LogP3.22
Rot. Bonds6

About 5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 112500052) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID112500052
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILES[C-]#[N+]c1ccc(NCC2CCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)nc1
InChIInChI=1S/C22H24N4O3/c1-14-17(6-7-18-19(14)13-29-22(18)28)20(27)12-26-9-3-4-16(26)11-25-21-8-5-15(23-2)10-24-21/h5-8,10,16,20,27H,3-4,9,11-13H2,1H3,(H,24,25)/t16?,20-/m0/s1
InChIKeyGEEMYPXYKAFEDX-FZCLLLDFSA-N
XLogP3.22
TPSA79.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 112500052) is 5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is [C-]#[N+]c1ccc(NCC2CCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)nc1.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is GEEMYPXYKAFEDX-FZCLLLDFSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14-17(6-7-18-19(14)13-29-22(18)28)20(27)12-26-9-3-4-16(26)11-25-21-8-5-15(23-2)10-24-21/h5-8,10,16,20,27H,3-4,9,11-13H2,1H3,(H,24,25)/t16?,20-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 392.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[2-[[(5-isocyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 112500052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).