N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide

C29H31N3O2 — CID 122499395

IUPACN-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide
SMILESO=C(NC1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2)c1ccccc1
InChIInChI=1S/C29H31N3O2/c33-26(12-24-22-8-4-5-9-23(22)25-16-30-17-32(24)25)29-13-18-10-20(14-29)27(21(11-18)15-29)31-28(34)19-6-2-1-3-7-19/h1-9,16-18,20-21,24,26-27,33H,10-15H2,(H,31,34)
InChIKeyWBTCEVUWVJPLRF-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.83
Rot. Bonds5

About N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide

N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide (PubChem CID 122499395) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide.

Molecular Properties

Compound NameN-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide
PubChem CID122499395
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC NameN-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide
SMILESO=C(NC1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2)c1ccccc1
InChIInChI=1S/C29H31N3O2/c33-26(12-24-22-8-4-5-9-23(22)25-16-30-17-32(24)25)29-13-18-10-20(14-29)27(21(11-18)15-29)31-28(34)19-6-2-1-3-7-19/h1-9,16-18,20-21,24,26-27,33H,10-15H2,(H,31,34)
InChIKeyWBTCEVUWVJPLRF-UHFFFAOYSA-N
XLogP4.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide?
The IUPAC name of N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide (CID 122499395) is N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide.
What is the SMILES notation for N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide?
The canonical SMILES for N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide is O=C(NC1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2)c1ccccc1.
What is the InChIKey of N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide?
The InChIKey is WBTCEVUWVJPLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c33-26(12-24-22-8-4-5-9-23(22)25-16-30-17-32(24)25)29-13-18-10-20(14-29)27(21(11-18)15-29)31-28(34)19-6-2-1-3-7-19/h1-9,16-18,20-21,24,26-27,33H,10-15H2,(H,31,34).
What are the key properties of N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide?
N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide has a molecular weight of 453.59 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide is sourced from PubChem (CID 122499395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).