N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide

C34H39N5O3 — CID 134204126

IUPACN-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)NC23CC4CC(C2)C(CCCC(=O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1
InChIInChI=1S/C34H39N5O3/c1-21(40)36-25-9-11-26(12-10-25)37-33(42)38-34-16-22-13-23(17-34)28(24(14-22)18-34)8-4-5-27(41)15-31-29-6-2-3-7-30(29)32-19-35-20-39(31)32/h2-3,6-7,9-12,19-20,22-24,28,31H,4-5,8,13-18H2,1H3,(H,36,40)(H2,37,38,42)
InChIKeyMSJVKNFEMKDATI-UHFFFAOYSA-N
MW565.72 g/mol
LogP6.56
Rot. Bonds9

About N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide

N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide (PubChem CID 134204126) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide
PubChem CID134204126
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC NameN-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)NC23CC4CC(C2)C(CCCC(=O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1
InChIInChI=1S/C34H39N5O3/c1-21(40)36-25-9-11-26(12-10-25)37-33(42)38-34-16-22-13-23(17-34)28(24(14-22)18-34)8-4-5-27(41)15-31-29-6-2-3-7-30(29)32-19-35-20-39(31)32/h2-3,6-7,9-12,19-20,22-24,28,31H,4-5,8,13-18H2,1H3,(H,36,40)(H2,37,38,42)
InChIKeyMSJVKNFEMKDATI-UHFFFAOYSA-N
XLogP6.56
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide (CID 134204126) is N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=O)NC23CC4CC(C2)C(CCCC(=O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1.
What is the InChIKey of N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide?
The InChIKey is MSJVKNFEMKDATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-21(40)36-25-9-11-26(12-10-25)37-33(42)38-34-16-22-13-23(17-34)28(24(14-22)18-34)8-4-5-27(41)15-31-29-6-2-3-7-30(29)32-19-35-20-39(31)32/h2-3,6-7,9-12,19-20,22-24,28,31H,4-5,8,13-18H2,1H3,(H,36,40)(H2,37,38,42).
What are the key properties of N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide?
N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide has a molecular weight of 565.72 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[5-(5H-imidazo[5,1-a]isoindol-5-yl)-4-oxopentyl]-1-adamantyl]carbamoylamino]phenyl]acetamide is sourced from PubChem (CID 134204126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).