N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide

C28H29N3O2 — CID 163522941

IUPACN-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide
SMILESO=C(NC1C2CC3CC1C(C(O)CC1c4ccccc4-c4cncn41)(C3)C2)c1ccccc1
InChIInChI=1S/C28H29N3O2/c32-25(12-23-20-8-4-5-9-21(20)24-15-29-16-31(23)24)28-13-17-10-19(14-28)26(22(28)11-17)30-27(33)18-6-2-1-3-7-18/h1-9,15-17,19,22-23,25-26,32H,10-14H2,(H,30,33)
InChIKeyDMKFDUIJLPIYSI-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.44
Rot. Bonds5

About N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide

N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide (PubChem CID 163522941) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide.

Molecular Properties

Compound NameN-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide
PubChem CID163522941
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC NameN-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide
SMILESO=C(NC1C2CC3CC1C(C(O)CC1c4ccccc4-c4cncn41)(C3)C2)c1ccccc1
InChIInChI=1S/C28H29N3O2/c32-25(12-23-20-8-4-5-9-21(20)24-15-29-16-31(23)24)28-13-17-10-19(14-28)26(22(28)11-17)30-27(33)18-6-2-1-3-7-18/h1-9,15-17,19,22-23,25-26,32H,10-14H2,(H,30,33)
InChIKeyDMKFDUIJLPIYSI-UHFFFAOYSA-N
XLogP4.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-hydroxy-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]benzamide
CID 118639298
1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea
CID 134195315
(1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 134195261
(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 122499160
1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea
CID 134204244
3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol
CID 134195133
1-(1-adamantyl)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanone
CID 138962007
[3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate
CID 134195249
3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile
CID 134203165
5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[3.2.2]nonane-1-carboxylic acid
CID 145402383
1-(4-fluorophenyl)sulfonyl-3-[2-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethyl]urea
CID 134204559
N-[4-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]sulfamoyl]phenyl]acetamide
CID 134195230

Frequently Asked Questions

What is the IUPAC name of N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide?
The IUPAC name of N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide (CID 163522941) is N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide.
What is the SMILES notation for N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide?
The canonical SMILES for N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide is O=C(NC1C2CC3CC1C(C(O)CC1c4ccccc4-c4cncn41)(C3)C2)c1ccccc1.
What is the InChIKey of N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide?
The InChIKey is DMKFDUIJLPIYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-25(12-23-20-8-4-5-9-21(20)24-15-29-16-31(23)24)28-13-17-10-19(14-28)26(22(28)11-17)30-27(33)18-6-2-1-3-7-18/h1-9,15-17,19,22-23,25-26,32H,10-14H2,(H,30,33).
What are the key properties of N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide?
N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-tricyclo[3.3.1.03,7]nonanyl]benzamide is sourced from PubChem (CID 163522941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).