[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C30H34N6O7 — CID 58521428

IUPAC[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCNCC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C30H34N6O7/c1-29(2,3)27(39)42-17-36-26(38)30(33-28(36)40,16-35-15-18-5-6-19(41-4)13-20(18)25(35)37)23-14-21-22(43-23)7-8-24(32-21)34-11-9-31-10-12-34/h5-8,13-14,31H,9-12,15-17H2,1-4H3,(H,33,40)/t30-/m0/s1
InChIKeyUEGUOEZSNDXCEH-PMERELPUSA-N
MW590.64 g/mol
LogP2.20
Rot. Bonds7

About [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58521428) has the molecular formula C30H34N6O7 and a molecular weight of 590.64 g/mol. Its IUPAC name is [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58521428
Molecular FormulaC30H34N6O7
Molecular Weight590.64 g/mol
Exact Mass590.25
IUPAC Name[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCNCC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C30H34N6O7/c1-29(2,3)27(39)42-17-36-26(38)30(33-28(36)40,16-35-15-18-5-6-19(41-4)13-20(18)25(35)37)23-14-21-22(43-23)7-8-24(32-21)34-11-9-31-10-12-34/h5-8,13-14,31H,9-12,15-17H2,1-4H3,(H,33,40)/t30-/m0/s1
InChIKeyUEGUOEZSNDXCEH-PMERELPUSA-N
XLogP2.20
TPSA146.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.64
LogP ≤ 52.20
H-Bond Donors ≤ 52
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-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 58521428) is [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCNCC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.
What is the InChIKey of [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is UEGUOEZSNDXCEH-PMERELPUSA-N. The full InChI is InChI=1S/C30H34N6O7/c1-29(2,3)27(39)42-17-36-26(38)30(33-28(36)40,16-35-15-18-5-6-19(41-4)13-20(18)25(35)37)23-14-21-22(43-23)7-8-24(32-21)34-11-9-31-10-12-34/h5-8,13-14,31H,9-12,15-17H2,1-4H3,(H,33,40)/t30-/m0/s1.
What are the key properties of [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 590.64 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(5-piperazin-1-ylfuro[3,2-b]pyridin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58521428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).