5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C26H20F3N5O5 — CID 22292532

IUPAC5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESCC12OC(CCn3cnc(C(F)(F)F)cc3=O)(CC1O)C1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)C12
InChIInChI=1S/C26H20F3N5O5/c1-24-17(35)10-25(39-24,6-8-33-12-32-16(9-18(33)36)26(27,28)29)20-19(24)22(37)34(23(20)38)15-5-4-13(11-30)21-14(15)3-2-7-31-21/h2-5,7,9,12,17,19-20,35H,6,8,10H2,1H3
InChIKeyMPXKAKANOURNOU-UHFFFAOYSA-N
MW539.47 g/mol
LogP2.17
Rot. Bonds4

About 5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 22292532) has the molecular formula C26H20F3N5O5 and a molecular weight of 539.47 g/mol. Its IUPAC name is 5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID22292532
Molecular FormulaC26H20F3N5O5
Molecular Weight539.47 g/mol
Exact Mass539.14
IUPAC Name5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESCC12OC(CCn3cnc(C(F)(F)F)cc3=O)(CC1O)C1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)C12
InChIInChI=1S/C26H20F3N5O5/c1-24-17(35)10-25(39-24,6-8-33-12-32-16(9-18(33)36)26(27,28)29)20-19(24)22(37)34(23(20)38)15-5-4-13(11-30)21-14(15)3-2-7-31-21/h2-5,7,9,12,17,19-20,35H,6,8,10H2,1H3
InChIKeyMPXKAKANOURNOU-UHFFFAOYSA-N
XLogP2.17
TPSA138.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 22292532) is 5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is CC12OC(CCn3cnc(C(F)(F)F)cc3=O)(CC1O)C1C(=O)N(c3ccc(C#N)c4ncccc34)C(=O)C12.
What is the InChIKey of 5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is MPXKAKANOURNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O5/c1-24-17(35)10-25(39-24,6-8-33-12-32-16(9-18(33)36)26(27,28)29)20-19(24)22(37)34(23(20)38)15-5-4-13(11-30)21-14(15)3-2-7-31-21/h2-5,7,9,12,17,19-20,35H,6,8,10H2,1H3.
What are the key properties of 5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 539.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-hydroxy-4-methyl-1,3-dioxo-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 22292532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).