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

C33H38FN5O8 — CID 46189954

IUPAC[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@]1(c3cc4nc(N5CCC(OC)CC5)ccc4o3)C(=O)N(COC(=O)C(C)(C)C)C(=O)N1C)C2
InChIInChI=1S/C33H38FN5O8/c1-32(2,3)30(42)46-18-39-29(41)33(36(4)31(39)43,17-38-16-19-7-8-23(45-6)27(34)26(19)28(38)40)24-15-21-22(47-24)9-10-25(35-21)37-13-11-20(44-5)12-14-37/h7-10,15,20H,11-14,16-18H2,1-6H3/t33-/m0/s1
InChIKeyNLOPSFJIIFAPMJ-XIFFEERXSA-N
MW651.69 g/mol
LogP3.88
Rot. Bonds8

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

[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46189954) has the molecular formula C33H38FN5O8 and a molecular weight of 651.69 g/mol. Its IUPAC name is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46189954
Molecular FormulaC33H38FN5O8
Molecular Weight651.69 g/mol
Exact Mass651.27
IUPAC Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@]1(c3cc4nc(N5CCC(OC)CC5)ccc4o3)C(=O)N(COC(=O)C(C)(C)C)C(=O)N1C)C2
InChIInChI=1S/C33H38FN5O8/c1-32(2,3)30(42)46-18-39-29(41)33(36(4)31(39)43,17-38-16-19-7-8-23(45-6)27(34)26(19)28(38)40)24-15-21-22(47-24)9-10-25(35-21)37-13-11-20(44-5)12-14-37/h7-10,15,20H,11-14,16-18H2,1-6H3/t33-/m0/s1
InChIKeyNLOPSFJIIFAPMJ-XIFFEERXSA-N
XLogP3.88
TPSA134.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.69
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46189954) is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@]1(c3cc4nc(N5CCC(OC)CC5)ccc4o3)C(=O)N(COC(=O)C(C)(C)C)C(=O)N1C)C2.
What is the InChIKey of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NLOPSFJIIFAPMJ-XIFFEERXSA-N. The full InChI is InChI=1S/C33H38FN5O8/c1-32(2,3)30(42)46-18-39-29(41)33(36(4)31(39)43,17-38-16-19-7-8-23(45-6)27(34)26(19)28(38)40)24-15-21-22(47-24)9-10-25(35-21)37-13-11-20(44-5)12-14-37/h7-10,15,20H,11-14,16-18H2,1-6H3/t33-/m0/s1.
What are the key properties of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 651.69 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methoxypiperidin-1-yl)furo[3,2-b]pyridin-2-yl]-3-methyl-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46189954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).