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

C32H38N6O7 — CID 46190565

IUPAC[(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)N(COC(=O)C(C)(C)C)C4=O)cc3n2)CC1
InChIInChI=1S/C32H38N6O7/c1-6-35-11-13-36(14-12-35)26-10-9-24-23(33-26)16-25(45-24)32(18-37-17-20-7-8-21(43-5)15-22(20)27(37)39)28(40)38(30(42)34-32)19-44-29(41)31(2,3)4/h7-10,15-16H,6,11-14,17-19H2,1-5H3,(H,34,42)/t32-/m0/s1
InChIKeyVIIMOFMRKDLODD-YTTGMZPUSA-N
MW618.69 g/mol
LogP2.93
Rot. Bonds8

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

[(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46190565) has the molecular formula C32H38N6O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is [(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46190565
Molecular FormulaC32H38N6O7
Molecular Weight618.69 g/mol
Exact Mass618.28
IUPAC Name[(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)N(COC(=O)C(C)(C)C)C4=O)cc3n2)CC1
InChIInChI=1S/C32H38N6O7/c1-6-35-11-13-36(14-12-35)26-10-9-24-23(33-26)16-25(45-24)32(18-37-17-20-7-8-21(43-5)15-22(20)27(37)39)28(40)38(30(42)34-32)19-44-29(41)31(2,3)4/h7-10,15-16H,6,11-14,17-19H2,1-5H3,(H,34,42)/t32-/m0/s1
InChIKeyVIIMOFMRKDLODD-YTTGMZPUSA-N
XLogP2.93
TPSA137.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 52.93
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-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46190565) is [(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is CCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)N(COC(=O)C(C)(C)C)C4=O)cc3n2)CC1.
What is the InChIKey of [(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VIIMOFMRKDLODD-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H38N6O7/c1-6-35-11-13-36(14-12-35)26-10-9-24-23(33-26)16-25(45-24)32(18-37-17-20-7-8-21(43-5)15-22(20)27(37)39)28(40)38(30(42)34-32)19-44-29(41)31(2,3)4/h7-10,15-16H,6,11-14,17-19H2,1-5H3,(H,34,42)/t32-/m0/s1.
What are the key properties of [(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 618.69 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[5-(4-ethylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46190565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).