[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate

C33H25N5O6 — CID 46199151

IUPAC[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4OC(C)=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C33H25N5O6/c1-20(39)44-28-12-11-27(23-4-3-15-34-17-23)35-29(28)22-7-5-21(6-8-22)13-14-33(31(41)36-32(42)37-33)19-38-18-24-9-10-25(43-2)16-26(24)30(38)40/h3-12,15-17H,18-19H2,1-2H3,(H2,36,37,41,42)/t33-/m1/s1
InChIKeyAOKGFVFNNCDRIH-MGBGTMOVSA-N
MW587.59 g/mol
LogP3.33
Rot. Bonds6

About [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate

[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate (PubChem CID 46199151) has the molecular formula C33H25N5O6 and a molecular weight of 587.59 g/mol. Its IUPAC name is [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate
PubChem CID46199151
Molecular FormulaC33H25N5O6
Molecular Weight587.59 g/mol
Exact Mass587.18
IUPAC Name[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4OC(C)=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C33H25N5O6/c1-20(39)44-28-12-11-27(23-4-3-15-34-17-23)35-29(28)22-7-5-21(6-8-22)13-14-33(31(41)36-32(42)37-33)19-38-18-24-9-10-25(43-2)16-26(24)30(38)40/h3-12,15-17H,18-19H2,1-2H3,(H2,36,37,41,42)/t33-/m1/s1
InChIKeyAOKGFVFNNCDRIH-MGBGTMOVSA-N
XLogP3.33
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.59
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate?
The IUPAC name of [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate (CID 46199151) is [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate.
What is the SMILES notation for [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate?
The canonical SMILES for [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4OC(C)=O)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate?
The InChIKey is AOKGFVFNNCDRIH-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H25N5O6/c1-20(39)44-28-12-11-27(23-4-3-15-34-17-23)35-29(28)22-7-5-21(6-8-22)13-14-33(31(41)36-32(42)37-33)19-38-18-24-9-10-25(43-2)16-26(24)30(38)40/h3-12,15-17H,18-19H2,1-2H3,(H2,36,37,41,42)/t33-/m1/s1.
What are the key properties of [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate?
[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate has a molecular weight of 587.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-pyridin-3-yl-3-pyridinyl] acetate is sourced from PubChem (CID 46199151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).