3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione

C23H25N3O4 — CID 129155156

IUPAC3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc([C@H](Nc2c(Nc3cccc4c3C(=O)N(C)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C23H25N3O4/c1-12-9-10-15(30-12)21(23(2,3)4)25-18-17(19(27)20(18)28)24-14-8-6-7-13-11-26(5)22(29)16(13)14/h6-10,21,24-25H,11H2,1-5H3/t21-/m0/s1
InChIKeyYIZZVZSXSKCXCK-NRFANRHFSA-N
MW407.47 g/mol
LogP3.71
Rot. Bonds5

About 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 129155156) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID129155156
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc([C@H](Nc2c(Nc3cccc4c3C(=O)N(C)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C23H25N3O4/c1-12-9-10-15(30-12)21(23(2,3)4)25-18-17(19(27)20(18)28)24-14-8-6-7-13-11-26(5)22(29)16(13)14/h6-10,21,24-25H,11H2,1-5H3/t21-/m0/s1
InChIKeyYIZZVZSXSKCXCK-NRFANRHFSA-N
XLogP3.71
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (CID 129155156) is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is Cc1ccc([C@H](Nc2c(Nc3cccc4c3C(=O)N(C)C4)c(=O)c2=O)C(C)(C)C)o1.
What is the InChIKey of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is YIZZVZSXSKCXCK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-12-9-10-15(30-12)21(23(2,3)4)25-18-17(19(27)20(18)28)24-14-8-6-7-13-11-26(5)22(29)16(13)14/h6-10,21,24-25H,11H2,1-5H3/t21-/m0/s1.
What are the key properties of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?
3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 407.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129155156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).