3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

C26H31N3O6 — CID 23648965

IUPAC3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O)c1cc(C(C)C)c(C)o1
InChIInChI=1S/C26H31N3O6/c1-5-18(20-13-17(14(2)3)15(4)35-20)27-21-22(25(32)24(21)31)28-19-8-6-7-16(23(19)30)26(33)29-9-11-34-12-10-29/h6-8,13-14,18,27-28,30H,5,9-12H2,1-4H3/t18-/m1/s1
InChIKeyQDHLSAGWIMPMLW-GOSISDBHSA-N
MW481.55 g/mol
LogP3.79
Rot. Bonds8

About 3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 23648965) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID23648965
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O)c1cc(C(C)C)c(C)o1
InChIInChI=1S/C26H31N3O6/c1-5-18(20-13-17(14(2)3)15(4)35-20)27-21-22(25(32)24(21)31)28-19-8-6-7-16(23(19)30)26(33)29-9-11-34-12-10-29/h6-8,13-14,18,27-28,30H,5,9-12H2,1-4H3/t18-/m1/s1
InChIKeyQDHLSAGWIMPMLW-GOSISDBHSA-N
XLogP3.79
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (CID 23648965) is 3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O)c1cc(C(C)C)c(C)o1.
What is the InChIKey of 3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is QDHLSAGWIMPMLW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-5-18(20-13-17(14(2)3)15(4)35-20)27-21-22(25(32)24(21)31)28-19-8-6-7-16(23(19)30)26(33)29-9-11-34-12-10-29/h6-8,13-14,18,27-28,30H,5,9-12H2,1-4H3/t18-/m1/s1.
What are the key properties of 3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?
3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 481.55 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23648965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).