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

C25H27N3O2 — CID 66558807

IUPAC2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCC([C@@H](O)C[C@H]2c3ccccc3-c3cncn32)CC1)c1ccccc1
InChIInChI=1S/C25H27N3O2/c29-24(14-22-20-8-4-5-9-21(20)23-15-26-17-28(22)23)19-10-12-27(13-11-19)16-25(30)18-6-2-1-3-7-18/h1-9,15,17,19,22,24,29H,10-14,16H2/t22-,24-/m0/s1
InChIKeyPKONXPPDFOHRQR-UPVQGACJSA-N
MW401.51 g/mol
LogP3.80
Rot. Bonds6

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

2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone (PubChem CID 66558807) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone
PubChem CID66558807
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCC([C@@H](O)C[C@H]2c3ccccc3-c3cncn32)CC1)c1ccccc1
InChIInChI=1S/C25H27N3O2/c29-24(14-22-20-8-4-5-9-21(20)23-15-26-17-28(22)23)19-10-12-27(13-11-19)16-25(30)18-6-2-1-3-7-18/h1-9,15,17,19,22,24,29H,10-14,16H2/t22-,24-/m0/s1
InChIKeyPKONXPPDFOHRQR-UPVQGACJSA-N
XLogP3.80
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone (CID 66558807) is 2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone is O=C(CN1CCC([C@@H](O)C[C@H]2c3ccccc3-c3cncn32)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone?
The InChIKey is PKONXPPDFOHRQR-UPVQGACJSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-24(14-22-20-8-4-5-9-21(20)23-15-26-17-28(22)23)19-10-12-27(13-11-19)16-25(30)18-6-2-1-3-7-18/h1-9,15,17,19,22,24,29H,10-14,16H2/t22-,24-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone?
2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone has a molecular weight of 401.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone is sourced from PubChem (CID 66558807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).