[(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C33H39FN6O7 — CID 46190012

IUPAC[(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(CC)CC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C33H39FN6O7/c1-6-37-12-14-38(15-13-37)25-11-10-22-21(35-25)16-24(47-22)33(29(42)40(31(44)36-33)19-46-30(43)32(3,4)5)18-39-17-20-8-9-23(45-7-2)27(34)26(20)28(39)41/h8-11,16H,6-7,12-15,17-19H2,1-5H3,(H,36,44)/t33-/m0/s1
InChIKeyDBJQTGLLTHEWSM-XIFFEERXSA-N
MW650.71 g/mol
LogP3.46
Rot. Bonds9

About [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46190012) has the molecular formula C33H39FN6O7 and a molecular weight of 650.71 g/mol. Its IUPAC name is [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46190012
Molecular FormulaC33H39FN6O7
Molecular Weight650.71 g/mol
Exact Mass650.29
IUPAC Name[(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(CC)CC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C33H39FN6O7/c1-6-37-12-14-38(15-13-37)25-11-10-22-21(35-25)16-24(47-22)33(29(42)40(31(44)36-33)19-46-30(43)32(3,4)5)18-39-17-20-8-9-23(45-7-2)27(34)26(20)28(39)41/h8-11,16H,6-7,12-15,17-19H2,1-5H3,(H,36,44)/t33-/m0/s1
InChIKeyDBJQTGLLTHEWSM-XIFFEERXSA-N
XLogP3.46
TPSA137.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46190012) is [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is CCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(CC)CC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.
What is the InChIKey of [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DBJQTGLLTHEWSM-XIFFEERXSA-N. The full InChI is InChI=1S/C33H39FN6O7/c1-6-37-12-14-38(15-13-37)25-11-10-22-21(35-25)16-24(47-22)33(29(42)40(31(44)36-33)19-46-30(43)32(3,4)5)18-39-17-20-8-9-23(45-7-2)27(34)26(20)28(39)41/h8-11,16H,6-7,12-15,17-19H2,1-5H3,(H,36,44)/t33-/m0/s1.
What are the key properties of [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 650.71 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(5-ethoxy-4-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46190012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).