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

C27H30N4O5 — CID 78032890

IUPAC3-[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
SMILESCCC(Nc1c(Nc2cccc(C(=O)N3CCOC4CN(C)CC43)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C27H30N4O5/c1-3-18(16-8-5-4-6-9-16)28-22-23(26(34)25(22)33)29-19-11-7-10-17(24(19)32)27(35)31-12-13-36-21-15-30(2)14-20(21)31/h4-11,18,20-21,28-29,32H,3,12-15H2,1-2H3
InChIKeyHQJSRXQYAQXTQP-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.45
Rot. Bonds7

About 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

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 (PubChem CID 78032890) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID78032890
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name3-[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
SMILESCCC(Nc1c(Nc2cccc(C(=O)N3CCOC4CN(C)CC43)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C27H30N4O5/c1-3-18(16-8-5-4-6-9-16)28-22-23(26(34)25(22)33)29-19-11-7-10-17(24(19)32)27(35)31-12-13-36-21-15-30(2)14-20(21)31/h4-11,18,20-21,28-29,32H,3,12-15H2,1-2H3
InChIKeyHQJSRXQYAQXTQP-UHFFFAOYSA-N
XLogP2.45
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.45
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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Related Compounds

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
4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
CID 58736438
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971
3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58736729
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
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-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
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
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
CID 58736690
5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione
CID 20772808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(Nc1c(Nc2cccc(C(=O)N3CCOC4CN(C)CC43)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HQJSRXQYAQXTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-3-18(16-8-5-4-6-9-16)28-22-23(26(34)25(22)33)29-19-11-7-10-17(24(19)32)27(35)31-12-13-36-21-15-30(2)14-20(21)31/h4-11,18,20-21,28-29,32H,3,12-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 490.56 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78032890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).