3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C26H28N4O5 — CID 10299249

IUPAC3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(C)=O)CC3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C26H28N4O5/c1-3-19(17-8-5-4-6-9-17)27-21-22(25(34)24(21)33)28-20-11-7-10-18(23(20)32)26(35)30-14-12-29(13-15-30)16(2)31/h4-11,19,27-28,32H,3,12-15H2,1-2H3/t19-/m1/s1
InChIKeyHLMHMNGOPKKOID-LJQANCHMSA-N
MW476.53 g/mol
LogP2.60
Rot. Bonds7

About 3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 10299249) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID10299249
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(C)=O)CC3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C26H28N4O5/c1-3-19(17-8-5-4-6-9-17)27-21-22(25(34)24(21)33)28-20-11-7-10-18(23(20)32)26(35)30-14-12-29(13-15-30)16(2)31/h4-11,19,27-28,32H,3,12-15H2,1-2H3/t19-/m1/s1
InChIKeyHLMHMNGOPKKOID-LJQANCHMSA-N
XLogP2.60
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 10299249) is 3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(C)=O)CC3)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is HLMHMNGOPKKOID-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-3-19(17-8-5-4-6-9-17)27-21-22(25(34)24(21)33)28-20-11-7-10-18(23(20)32)26(35)30-14-12-29(13-15-30)16(2)31/h4-11,19,27-28,32H,3,12-15H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 476.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10299249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).