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

C23H26N4O3 — CID 112500054

IUPAC5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILES[C-]#[N+]c1ccc(NCC2(C)CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)nc1
InChIInChI=1S/C23H26N4O3/c1-15-17(5-6-18-19(15)12-30-22(18)29)20(28)11-27-9-8-23(2,14-27)13-26-21-7-4-16(24-3)10-25-21/h4-7,10,20,28H,8-9,11-14H2,1-2H3,(H,25,26)/t20-,23?/m0/s1
InChIKeyJLDCPFISZBXTIL-AJZOCDQUSA-N
MW406.49 g/mol
LogP3.47
Rot. Bonds6

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

5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 112500054) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID112500054
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILES[C-]#[N+]c1ccc(NCC2(C)CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)nc1
InChIInChI=1S/C23H26N4O3/c1-15-17(5-6-18-19(15)12-30-22(18)29)20(28)11-27-9-8-23(2,14-27)13-26-21-7-4-16(24-3)10-25-21/h4-7,10,20,28H,8-9,11-14H2,1-2H3,(H,25,26)/t20-,23?/m0/s1
InChIKeyJLDCPFISZBXTIL-AJZOCDQUSA-N
XLogP3.47
TPSA79.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.47
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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Related Compounds

6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 78114173
5-[(1R)-2-[3-(aminomethyl)-3-methylpiperidin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 90409940
N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methylpyrrolidin-3-yl]methyl]-6-(tetrazol-1-yl)pyridine-3-carboxamide
CID 90192693
N-[[(3S)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methylpyrrolidin-3-yl]methyl]-5-(tetrazol-1-yl)pyridine-2-carboxamide;N-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methylpyrrolidin-3-yl]methyl]-5-(tetrazol-1-yl)pyridine-2-carboxamide
CID 158588295
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide
CID 112500050
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one
CID 123510508
6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
CID 121483477
5-[1-hydroxy-2-[2-([1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 121283946
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 121483474

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 112500054) is 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is [C-]#[N+]c1ccc(NCC2(C)CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)nc1.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is JLDCPFISZBXTIL-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-17(5-6-18-19(15)12-30-22(18)29)20(28)11-27-9-8-23(2,14-27)13-26-21-7-4-16(24-3)10-25-21/h4-7,10,20,28H,8-9,11-14H2,1-2H3,(H,25,26)/t20-,23?/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 406.49 g/mol, XLogP of 3.47, 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-[3-[[(5-isocyano-2-pyridinyl)amino]methyl]-3-methylpyrrolidin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 112500054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).