1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone

C17H19N3O2 — CID 129296459

IUPAC1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C17H19N3O2/c1-11(21)19-7-6-14(16(22)9-19)17-13-5-3-2-4-12(13)15-8-18-10-20(15)17/h2-5,8,10,14,16-17,22H,6-7,9H2,1H3/t14-,16-,17-/m1/s1
InChIKeyOCKCTGANXPDRPM-DJIMGWMZSA-N
MW297.36 g/mol
LogP1.68
Rot. Bonds1

About 1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone

1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone (PubChem CID 129296459) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone
PubChem CID129296459
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C17H19N3O2/c1-11(21)19-7-6-14(16(22)9-19)17-13-5-3-2-4-12(13)15-8-18-10-20(15)17/h2-5,8,10,14,16-17,22H,6-7,9H2,1H3/t14-,16-,17-/m1/s1
InChIKeyOCKCTGANXPDRPM-DJIMGWMZSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone (CID 129296459) is 1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is OCKCTGANXPDRPM-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-11(21)19-7-6-14(16(22)9-19)17-13-5-3-2-4-12(13)15-8-18-10-20(15)17/h2-5,8,10,14,16-17,22H,6-7,9H2,1H3/t14-,16-,17-/m1/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone?
1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 297.36 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 129296459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).