3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[2-[2-(hydroxymethyl)phenyl]-7-methoxy-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

C30H31N3O6 — CID 129157733

About 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[2-[2-(hydroxymethyl)phenyl]-7-methoxy-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-[2-(hydroxymethyl)phenyl]-7-methoxy-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 129157733) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[2-[2-(hydroxymethyl)phenyl]-7-methoxy-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[2-[2-(hydroxymethyl)phenyl]-7-methoxy-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 129157733
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[2-[2-(hydroxymethyl)phenyl]-7-methoxy-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: COc1ccc(Nc2c(N[C@@H](c3ccc(C)o3)C(C)(C)C)c(=O)c2=O)c2c1CN(c1ccccc1CO)C2=O
• InChI: InChI=1S/C30H31N3O6/c1-16-10-12-22(39-16)28(30(2,3)4)32-25-24(26(35)27(25)36)31-19-11-13-21(38-5)18-14-33(29(37)23(18)19)20-9-7-6-8-17(20)15-34/h6-13,28,31-32,34H,14-15H2,1-5H3/t28-/m0/s1
• InChIKey: VRLCUOBSUBWAPM-NDEPHWFRSA-N
• XLogP: 4.79
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[2-[2-(hydroxymethyl)phenyl]-7-methoxy-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-[2-(hydroxymethyl)phenyl]-7-methoxy-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 129157733) is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[2-[2-(hydroxymethyl)phenyl]-7-methoxy-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-[2-(hydroxymethyl)phenyl]-7-methoxy-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-[2-(hydroxymethyl)phenyl]-7-methoxy-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is COc1ccc(Nc2c(N[C@@H](c3ccc(C)o3)C(C)(C)C)c(=O)c2=O)c2c1CN(c1ccccc1CO)C2=O.

What is the InChIKey of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[2-[2-(hydroxymethyl)phenyl]-7-methoxy-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is VRLCUOBSUBWAPM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-16-10-12-22(39-16)28(30(2,3)4)32-25-24(26(35)27(25)36)31-19-11-13-21(38-5)18-14-33(29(37)23(18)19)20-9-7-6-8-17(20)15-34/h6-13,28,31-32,34H,14-15H2,1-5H3/t28-/m0/s1.

What are the key properties of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[2-[2-(hydroxymethyl)phenyl]-7-methoxy-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-[2-(hydroxymethyl)phenyl]-7-methoxy-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 529.59 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-(hydroxymethyl)phenyl]-7-methoxy-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129157733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).