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

C21H21N3O4 — CID 129150679

IUPAC3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(C(Nc2c(Nc3cccc4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1
InChIInChI=1S/C21H21N3O4/c1-10(2)16(14-8-7-11(3)28-14)24-18-17(19(25)20(18)26)23-13-6-4-5-12-9-22-21(27)15(12)13/h4-8,10,16,23-24H,9H2,1-3H3,(H,22,27)
InChIKeyTWXCQDSBIQUMIQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.98
Rot. Bonds6

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

3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 129150679) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID129150679
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(C(Nc2c(Nc3cccc4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1
InChIInChI=1S/C21H21N3O4/c1-10(2)16(14-8-7-11(3)28-14)24-18-17(19(25)20(18)26)23-13-6-4-5-12-9-22-21(27)15(12)13/h4-8,10,16,23-24H,9H2,1-3H3,(H,22,27)
InChIKeyTWXCQDSBIQUMIQ-UHFFFAOYSA-N
XLogP2.98
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (CID 129150679) is 3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is Cc1ccc(C(Nc2c(Nc3cccc4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1.
What is the InChIKey of 3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is TWXCQDSBIQUMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-10(2)16(14-8-7-11(3)28-14)24-18-17(19(25)20(18)26)23-13-6-4-5-12-9-22-21(27)15(12)13/h4-8,10,16,23-24H,9H2,1-3H3,(H,22,27).
What are the key properties of 3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?
3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 379.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129150679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).