4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol

C33H37F3N6O2 — CID 160720058

IUPAC4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol
SMILESCN1CCC(C2c3ccccc3-c3cncn32)C(O)C1.OC1CN(CC(F)(F)F)CCC1C1c2ccccc2-c2cncn21
InChIInChI=1S/C17H18F3N3O.C16H19N3O/c18-17(19,20)9-22-6-5-13(15(24)8-22)16-12-4-2-1-3-11(12)14-7-21-10-23(14)16;1-18-7-6-13(15(20)9-18)16-12-5-3-2-4-11(12)14-8-17-10-19(14)16/h1-4,7,10,13,15-16,24H,5-6,8-9H2;2-5,8,10,13,15-16,20H,6-7,9H2,1H3
InChIKeyRSZGOSDWCCMLTK-UHFFFAOYSA-N
MW606.69 g/mol
LogP4.46
Rot. Bonds3

About 4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol

4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol (PubChem CID 160720058) has the molecular formula C33H37F3N6O2 and a molecular weight of 606.69 g/mol. Its IUPAC name is 4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol.

Molecular Properties

Compound Name4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol
PubChem CID160720058
Molecular FormulaC33H37F3N6O2
Molecular Weight606.69 g/mol
Exact Mass606.29
IUPAC Name4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol
SMILESCN1CCC(C2c3ccccc3-c3cncn32)C(O)C1.OC1CN(CC(F)(F)F)CCC1C1c2ccccc2-c2cncn21
InChIInChI=1S/C17H18F3N3O.C16H19N3O/c18-17(19,20)9-22-6-5-13(15(24)8-22)16-12-4-2-1-3-11(12)14-7-21-10-23(14)16;1-18-7-6-13(15(20)9-18)16-12-5-3-2-4-11(12)14-8-17-10-19(14)16/h1-4,7,10,13,15-16,24H,5-6,8-9H2;2-5,8,10,13,15-16,20H,6-7,9H2,1H3
InChIKeyRSZGOSDWCCMLTK-UHFFFAOYSA-N
XLogP4.46
TPSA82.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.69
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol?
The IUPAC name of 4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol (CID 160720058) is 4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol.
What is the SMILES notation for 4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol?
The canonical SMILES for 4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol is CN1CCC(C2c3ccccc3-c3cncn32)C(O)C1.OC1CN(CC(F)(F)F)CCC1C1c2ccccc2-c2cncn21.
What is the InChIKey of 4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol?
The InChIKey is RSZGOSDWCCMLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O.C16H19N3O/c18-17(19,20)9-22-6-5-13(15(24)8-22)16-12-4-2-1-3-11(12)14-7-21-10-23(14)16;1-18-7-6-13(15(20)9-18)16-12-5-3-2-4-11(12)14-8-17-10-19(14)16/h1-4,7,10,13,15-16,24H,5-6,8-9H2;2-5,8,10,13,15-16,20H,6-7,9H2,1H3.
What are the key properties of 4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol?
4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol has a molecular weight of 606.69 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2,2,2-trifluoroethyl)piperidin-3-ol is sourced from PubChem (CID 160720058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).