3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione

C25H29N3O5 — CID 74319971

IUPAC3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2cccc(C(=O)N3CCC3)c2O)c(=O)c1=O)c1cc(C(C)C)c(C)o1
InChIInChI=1S/C25H29N3O5/c1-5-17(19-12-16(13(2)3)14(4)33-19)26-20-21(24(31)23(20)30)27-18-9-6-8-15(22(18)29)25(32)28-10-7-11-28/h6,8-9,12-13,17,26-27,29H,5,7,10-11H2,1-4H3
InChIKeyRWPVSUBUUQRZQN-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.17
Rot. Bonds8

About 3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione

3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 74319971) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
PubChem CID74319971
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2cccc(C(=O)N3CCC3)c2O)c(=O)c1=O)c1cc(C(C)C)c(C)o1
InChIInChI=1S/C25H29N3O5/c1-5-17(19-12-16(13(2)3)14(4)33-19)26-20-21(24(31)23(20)30)27-18-9-6-8-15(22(18)29)25(32)28-10-7-11-28/h6,8-9,12-13,17,26-27,29H,5,7,10-11H2,1-4H3
InChIKeyRWPVSUBUUQRZQN-UHFFFAOYSA-N
XLogP4.17
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.17
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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Related Compounds

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
3-[3-(azepane-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 58736566
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 158235330
3-[[(1R)-1-cyclohexa-1,3-dien-1-ylpropyl]amino]-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 163844490
3-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-2-hydroxyanilino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
CID 135286875
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
CID 58736438
3-[2-hydroxy-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 123543816
3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 59068176
3-[2-hydroxy-3-(6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 78032890
3-[2-hydroxy-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 88545399
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione (CID 74319971) is 3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione is CCC(Nc1c(Nc2cccc(C(=O)N3CCC3)c2O)c(=O)c1=O)c1cc(C(C)C)c(C)o1.
What is the InChIKey of 3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is RWPVSUBUUQRZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-5-17(19-12-16(13(2)3)14(4)33-19)26-20-21(24(31)23(20)30)27-18-9-6-8-15(22(18)29)25(32)28-10-7-11-28/h6,8-9,12-13,17,26-27,29H,5,7,10-11H2,1-4H3.
What are the key properties of 3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?
3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 451.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 74319971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).