4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide

C27H30N4O3 — CID 175283382

IUPAC4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide
SMILESNC(=O)c1ccc(CC(C=O)N2CCC(C(O)CC3c4ccccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C27H30N4O3/c28-27(34)20-7-5-18(6-8-20)13-21(16-32)30-11-9-19(10-12-30)26(33)14-24-22-3-1-2-4-23(22)25-15-29-17-31(24)25/h1-8,15-17,19,21,24,26,33H,9-14H2,(H2,28,34)
InChIKeyWCVXIJJKQCPGGL-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.83
Rot. Bonds8

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

4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide (PubChem CID 175283382) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide
PubChem CID175283382
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide
SMILESNC(=O)c1ccc(CC(C=O)N2CCC(C(O)CC3c4ccccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C27H30N4O3/c28-27(34)20-7-5-18(6-8-20)13-21(16-32)30-11-9-19(10-12-30)26(33)14-24-22-3-1-2-4-23(22)25-15-29-17-31(24)25/h1-8,15-17,19,21,24,26,33H,9-14H2,(H2,28,34)
InChIKeyWCVXIJJKQCPGGL-UHFFFAOYSA-N
XLogP2.83
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidine-1-carboxylic acid
CID 118690862
2-[4-[(1S)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-1-phenylethanone
CID 66558807
4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-phenylpiperidine-1-carboxamide
CID 66558639
(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
(1R)-1-(1-cyclohexylpiperidin-4-yl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 141349404
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
N-cyclopentyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxamide
CID 77141528
benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate
CID 118931223
3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one
CID 66557939
1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one
CID 174701661
1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874445

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide (CID 175283382) is 4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide is NC(=O)c1ccc(CC(C=O)N2CCC(C(O)CC3c4ccccc4-c4cncn43)CC2)cc1.
What is the InChIKey of 4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is WCVXIJJKQCPGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c28-27(34)20-7-5-18(6-8-20)13-21(16-32)30-11-9-19(10-12-30)26(33)14-24-22-3-1-2-4-23(22)25-15-29-17-31(24)25/h1-8,15-17,19,21,24,26,33H,9-14H2,(H2,28,34).
What are the key properties of 4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide?
4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 458.56 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 175283382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).