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

C31H35N5O2 — CID 158929484

IUPAC2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
SMILESOC1CCCCC1C1c2ccccc2-c2cncn21.OC1CNCCC1C1c2ccccc2-c2cncn21
InChIInChI=1S/C16H18N2O.C15H17N3O/c19-15-8-4-3-7-13(15)16-12-6-2-1-5-11(12)14-9-17-10-18(14)16;19-14-8-16-6-5-12(14)15-11-4-2-1-3-10(11)13-7-17-9-18(13)15/h1-2,5-6,9-10,13,15-16,19H,3-4,7-8H2;1-4,7,9,12,14-16,19H,5-6,8H2
InChIKeyJIWFEDDCFLKEFG-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.43
Rot. Bonds2

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

2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol (PubChem CID 158929484) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol.

Molecular Properties

Compound Name2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
PubChem CID158929484
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
SMILESOC1CCCCC1C1c2ccccc2-c2cncn21.OC1CNCCC1C1c2ccccc2-c2cncn21
InChIInChI=1S/C16H18N2O.C15H17N3O/c19-15-8-4-3-7-13(15)16-12-6-2-1-5-11(12)14-9-17-10-18(14)16;19-14-8-16-6-5-12(14)15-11-4-2-1-3-10(11)13-7-17-9-18(13)15/h1-2,5-6,9-10,13,15-16,19H,3-4,7-8H2;1-4,7,9,12,14-16,19H,5-6,8H2
InChIKeyJIWFEDDCFLKEFG-UHFFFAOYSA-N
XLogP4.43
TPSA88.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
The IUPAC name of 2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol (CID 158929484) is 2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol.
What is the SMILES notation for 2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
The canonical SMILES for 2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol is OC1CCCCC1C1c2ccccc2-c2cncn21.OC1CNCCC1C1c2ccccc2-c2cncn21.
What is the InChIKey of 2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
The InChIKey is JIWFEDDCFLKEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O.C15H17N3O/c19-15-8-4-3-7-13(15)16-12-6-2-1-5-11(12)14-9-17-10-18(14)16;19-14-8-16-6-5-12(14)15-11-4-2-1-3-10(11)13-7-17-9-18(13)15/h1-2,5-6,9-10,13,15-16,19H,3-4,7-8H2;1-4,7,9,12,14-16,19H,5-6,8H2.
What are the key properties of 2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol has a molecular weight of 509.65 g/mol, XLogP of 4.43, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol;4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol is sourced from PubChem (CID 158929484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).