1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone

C23H29N3O4 — CID 135172858

IUPAC1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone
SMILESO=C(COC1CCOC1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C23H29N3O4/c27-22(11-20-18-3-1-2-4-19(18)21-12-24-15-26(20)21)16-5-8-25(9-6-16)23(28)14-30-17-7-10-29-13-17/h1-4,12,15-17,20,22,27H,5-11,13-14H2
InChIKeyMUKCYTKGHJPVEJ-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.25
Rot. Bonds6

About 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone

1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone (PubChem CID 135172858) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone.

Molecular Properties

Compound Name1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone
PubChem CID135172858
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone
SMILESO=C(COC1CCOC1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C23H29N3O4/c27-22(11-20-18-3-1-2-4-19(18)21-12-24-15-26(20)21)16-5-8-25(9-6-16)23(28)14-30-17-7-10-29-13-17/h1-4,12,15-17,20,22,27H,5-11,13-14H2
InChIKeyMUKCYTKGHJPVEJ-UHFFFAOYSA-N
XLogP2.25
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone?
The IUPAC name of 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone (CID 135172858) is 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone.
What is the SMILES notation for 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone?
The canonical SMILES for 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone is O=C(COC1CCOC1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone?
The InChIKey is MUKCYTKGHJPVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c27-22(11-20-18-3-1-2-4-19(18)21-12-24-15-26(20)21)16-5-8-25(9-6-16)23(28)14-30-17-7-10-29-13-17/h1-4,12,15-17,20,22,27H,5-11,13-14H2.
What are the key properties of 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone?
1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone has a molecular weight of 411.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone is sourced from PubChem (CID 135172858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).