(E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine

C25H26F3N4O+ — CID 163236264

IUPAC(E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
SMILESFC(F)(F)c1cc2c(/N=C/C3c4ccccc4CC[C@@H]3C3CC4COC[C@H]4C3)[nH+]cnc2[nH]1
InChIInChI=1S/C25H25F3N4O/c26-25(27,28)22-9-20-23(30-13-31-24(20)32-22)29-10-21-18-4-2-1-3-14(18)5-6-19(21)15-7-16-11-33-12-17(16)8-15/h1-4,9-10,13,15-17,19,21H,5-8,11-12H2,(H,30,31,32)/p+1/b29-10+/t15?,16-,17?,19-,21?/m1/s1
InChIKeyROQHEIGFICJFBA-PFMUCYHYSA-O
MW455.50 g/mol
LogP5.12
Rot. Bonds3

About (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine

(E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine (PubChem CID 163236264) has the molecular formula C25H26F3N4O+ and a molecular weight of 455.50 g/mol. Its IUPAC name is (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
PubChem CID163236264
Molecular FormulaC25H26F3N4O+
Molecular Weight455.50 g/mol
Exact Mass455.21
IUPAC Name(E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
SMILESFC(F)(F)c1cc2c(/N=C/C3c4ccccc4CC[C@@H]3C3CC4COC[C@H]4C3)[nH+]cnc2[nH]1
InChIInChI=1S/C25H25F3N4O/c26-25(27,28)22-9-20-23(30-13-31-24(20)32-22)29-10-21-18-4-2-1-3-14(18)5-6-19(21)15-7-16-11-33-12-17(16)8-15/h1-4,9-10,13,15-17,19,21H,5-8,11-12H2,(H,30,31,32)/p+1/b29-10+/t15?,16-,17?,19-,21?/m1/s1
InChIKeyROQHEIGFICJFBA-PFMUCYHYSA-O
XLogP5.12
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
The IUPAC name of (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine (CID 163236264) is (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine.
What is the SMILES notation for (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
The canonical SMILES for (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine is FC(F)(F)c1cc2c(/N=C/C3c4ccccc4CC[C@@H]3C3CC4COC[C@H]4C3)[nH+]cnc2[nH]1.
What is the InChIKey of (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
The InChIKey is ROQHEIGFICJFBA-PFMUCYHYSA-O. The full InChI is InChI=1S/C25H25F3N4O/c26-25(27,28)22-9-20-23(30-13-31-24(20)32-22)29-10-21-18-4-2-1-3-14(18)5-6-19(21)15-7-16-11-33-12-17(16)8-15/h1-4,9-10,13,15-17,19,21H,5-8,11-12H2,(H,30,31,32)/p+1/b29-10+/t15?,16-,17?,19-,21?/m1/s1.
What are the key properties of (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
(E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine has a molecular weight of 455.50 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-2-[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine is sourced from PubChem (CID 163236264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).