1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea

C24H28N4O2 — CID 163682818

IUPAC1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea
SMILESO=C(NC1CC1)NC12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C24H28N4O2/c29-21(13-19-17-3-1-2-4-18(17)20-14-25-15-28(19)20)23-7-10-24(11-8-23,12-9-23)27-22(30)26-16-5-6-16/h1-4,14-16,19H,5-13H2,(H2,26,27,30)
InChIKeyJMFWBBJEWHVMKI-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.97
Rot. Bonds5

About 1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea

1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea (PubChem CID 163682818) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea
PubChem CID163682818
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea
SMILESO=C(NC1CC1)NC12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C24H28N4O2/c29-21(13-19-17-3-1-2-4-18(17)20-14-25-15-28(19)20)23-7-10-24(11-8-23,12-9-23)27-22(30)26-16-5-6-16/h1-4,14-16,19H,5-13H2,(H2,26,27,30)
InChIKeyJMFWBBJEWHVMKI-UHFFFAOYSA-N
XLogP3.97
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea (CID 163682818) is 1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea is O=C(NC1CC1)NC12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2.
What is the InChIKey of 1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea?
The InChIKey is JMFWBBJEWHVMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c29-21(13-19-17-3-1-2-4-18(17)20-14-25-15-28(19)20)23-7-10-24(11-8-23,12-9-23)27-22(30)26-16-5-6-16/h1-4,14-16,19H,5-13H2,(H2,26,27,30).
What are the key properties of 1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea?
1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea has a molecular weight of 404.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea is sourced from PubChem (CID 163682818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).