4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one

C25H22N4O4 — CID 123510508

IUPAC4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one
SMILES[C-]#[N+]c1cnc2cc(N3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3=O)ccc2c1
InChIInChI=1S/C25H22N4O4/c1-15-19(5-6-20-21(15)14-33-25(20)32)23(30)12-28-7-8-29(24(31)13-28)18-4-3-16-9-17(26-2)11-27-22(16)10-18/h3-6,9-11,23,30H,7-8,12-14H2,1H3/t23-/m0/s1
InChIKeyKJJWBTUCHIYHED-QHCPKHFHSA-N
MW442.48 g/mol
LogP3.15
Rot. Bonds4

About 4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one

4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one (PubChem CID 123510508) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one
PubChem CID123510508
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one
SMILES[C-]#[N+]c1cnc2cc(N3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3=O)ccc2c1
InChIInChI=1S/C25H22N4O4/c1-15-19(5-6-20-21(15)14-33-25(20)32)23(30)12-28-7-8-29(24(31)13-28)18-4-3-16-9-17(26-2)11-27-22(16)10-18/h3-6,9-11,23,30H,7-8,12-14H2,1H3/t23-/m0/s1
InChIKeyKJJWBTUCHIYHED-QHCPKHFHSA-N
XLogP3.15
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
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 4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one?
The IUPAC name of 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) is 4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one.
What is the SMILES notation for 4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one?
The canonical SMILES for 4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one is [C-]#[N+]c1cnc2cc(N3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3=O)ccc2c1.
What is the InChIKey of 4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one?
The InChIKey is KJJWBTUCHIYHED-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-15-19(5-6-20-21(15)14-33-25(20)32)23(30)12-28-7-8-29(24(31)13-28)18-4-3-16-9-17(26-2)11-27-22(16)10-18/h3-6,9-11,23,30H,7-8,12-14H2,1H3/t23-/m0/s1.
What are the key properties of 4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one?
4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one has a molecular weight of 442.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one is sourced from PubChem (CID 123510508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).