tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride

C85H95ClN12O6 — CID 160918184

IUPACtert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CC2c3ccccc3-c3cncn32)CC1.Cl.O=C(CC1c2ccccc2-c2cncn21)C1CCN(c2ccccc2)CC1.O=C(CC1c2ccccc2-c2cncn21)C1CCNCC1.OC(CC1c2ccccc2-c2cncn21)C1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O.C23H23N3O.C22H27N3O3.C17H19N3O.ClH/c2*27-23(17-10-12-25(13-11-17)18-6-2-1-3-7-18)14-21-19-8-4-5-9-20(19)22-15-24-16-26(21)22;1-22(2,3)28-21(27)24-10-8-15(9-11-24)20(26)12-18-16-6-4-5-7-17(16)19-13-23-14-25(18)19;21-17(12-5-7-18-8-6-12)9-15-13-3-1-2-4-14(13)16-10-19-11-20(15)16;/h1-9,15-17,21,23,27H,10-14H2;1-9,15-17,21H,10-14H2;4-7,13-15,18H,8-12H2,1-3H3;1-4,10-12,15,18H,5-9H2;1H
InChIKeyYXKIGGLFUMHRQZ-UHFFFAOYSA-N
MW1416.23 g/mol
LogP15.34
Rot. Bonds14

About tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride

tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride (PubChem CID 160918184) has the molecular formula C85H95ClN12O6 and a molecular weight of 1416.23 g/mol. Its IUPAC name is tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride
PubChem CID160918184
Molecular FormulaC85H95ClN12O6
Molecular Weight1416.23 g/mol
Exact Mass1414.72
IUPAC Nametert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)CC2c3ccccc3-c3cncn32)CC1.Cl.O=C(CC1c2ccccc2-c2cncn21)C1CCN(c2ccccc2)CC1.O=C(CC1c2ccccc2-c2cncn21)C1CCNCC1.OC(CC1c2ccccc2-c2cncn21)C1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O.C23H23N3O.C22H27N3O3.C17H19N3O.ClH/c2*27-23(17-10-12-25(13-11-17)18-6-2-1-3-7-18)14-21-19-8-4-5-9-20(19)22-15-24-16-26(21)22;1-22(2,3)28-21(27)24-10-8-15(9-11-24)20(26)12-18-16-6-4-5-7-17(16)19-13-23-14-25(18)19;21-17(12-5-7-18-8-6-12)9-15-13-3-1-2-4-14(13)16-10-19-11-20(15)16;/h1-9,15-17,21,23,27H,10-14H2;1-9,15-17,21H,10-14H2;4-7,13-15,18H,8-12H2,1-3H3;1-4,10-12,15,18H,5-9H2;1H
InChIKeyYXKIGGLFUMHRQZ-UHFFFAOYSA-N
XLogP15.34
TPSA190.77 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.23
LogP ≤ 515.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride with MolForge

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Related Compounds

tert-butyl 4-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxylate
CID 70874709
tert-butyl 4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylate
CID 66558721
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone
CID 122628175
tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 135172761
4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylic acid
CID 118690862
(1S)-1-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 135228938
4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-phenylpiperidine-1-carboxamide
CID 66558639
1-[1-[2-(N-ethylanilino)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 135172726
N-cyclopentyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxamide
CID 77141528
2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone
CID 124647339
1-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 142381557
1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(oxolan-3-yloxy)ethanone
CID 135172858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride?
The IUPAC name of tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride (CID 160918184) is tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride.
What is the SMILES notation for tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride?
The canonical SMILES for tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride is CC(C)(C)OC(=O)N1CCC(C(=O)CC2c3ccccc3-c3cncn32)CC1.Cl.O=C(CC1c2ccccc2-c2cncn21)C1CCN(c2ccccc2)CC1.O=C(CC1c2ccccc2-c2cncn21)C1CCNCC1.OC(CC1c2ccccc2-c2cncn21)C1CCN(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride?
The InChIKey is YXKIGGLFUMHRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O.C23H23N3O.C22H27N3O3.C17H19N3O.ClH/c2*27-23(17-10-12-25(13-11-17)18-6-2-1-3-7-18)14-21-19-8-4-5-9-20(19)22-15-24-16-26(21)22;1-22(2,3)28-21(27)24-10-8-15(9-11-24)20(26)12-18-16-6-4-5-7-17(16)19-13-23-14-25(18)19;21-17(12-5-7-18-8-6-12)9-15-13-3-1-2-4-14(13)16-10-19-11-20(15)16;/h1-9,15-17,21,23,27H,10-14H2;1-9,15-17,21H,10-14H2;4-7,13-15,18H,8-12H2,1-3H3;1-4,10-12,15,18H,5-9H2;1H.
What are the key properties of tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride?
tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride has a molecular weight of 1416.23 g/mol, XLogP of 15.34, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-phenylpiperidin-4-yl)ethanone;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone;hydrochloride is sourced from PubChem (CID 160918184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).