1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone

C25H27N3O2 — CID 70874605

IUPAC1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C25H27N3O2/c29-24(15-22-20-8-4-5-9-21(20)23-16-26-17-28(22)23)19-10-12-27(13-11-19)25(30)14-18-6-2-1-3-7-18/h1-9,16-17,19,22,24,29H,10-15H2
InChIKeyYEBWNEBTTYUFMD-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone

1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone (PubChem CID 70874605) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone
PubChem CID70874605
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C25H27N3O2/c29-24(15-22-20-8-4-5-9-21(20)23-16-26-17-28(22)23)19-10-12-27(13-11-19)25(30)14-18-6-2-1-3-7-18/h1-9,16-17,19,22,24,29H,10-15H2
InChIKeyYEBWNEBTTYUFMD-UHFFFAOYSA-N
XLogP3.69
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-phenylethanone?
The IUPAC name of 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone (CID 70874605) is 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)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-phenylethanone?
The InChIKey is YEBWNEBTTYUFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-24(15-22-20-8-4-5-9-21(20)23-16-26-17-28(22)23)19-10-12-27(13-11-19)25(30)14-18-6-2-1-3-7-18/h1-9,16-17,19,22,24,29H,10-15H2.
What are the key properties of 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone?
1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 401.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylethanone is sourced from PubChem (CID 70874605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).