1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea

C25H25N5O2 — CID 122504264

IUPAC1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
SMILESN#Cc1ccc(NC(=O)NCC2c3ccccc3-c3cncn32)c(OC2CCCCC2)c1
InChIInChI=1S/C25H25N5O2/c26-13-17-10-11-21(24(12-17)32-18-6-2-1-3-7-18)29-25(31)28-15-23-20-9-5-4-8-19(20)22-14-27-16-30(22)23/h4-5,8-12,14,16,18,23H,1-3,6-7,15H2,(H2,28,29,31)
InChIKeyKJVHNEGHBDDVRW-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.86
Rot. Bonds5

About 1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea

1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea (PubChem CID 122504264) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
PubChem CID122504264
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
SMILESN#Cc1ccc(NC(=O)NCC2c3ccccc3-c3cncn32)c(OC2CCCCC2)c1
InChIInChI=1S/C25H25N5O2/c26-13-17-10-11-21(24(12-17)32-18-6-2-1-3-7-18)29-25(31)28-15-23-20-9-5-4-8-19(20)22-14-27-16-30(22)23/h4-5,8-12,14,16,18,23H,1-3,6-7,15H2,(H2,28,29,31)
InChIKeyKJVHNEGHBDDVRW-UHFFFAOYSA-N
XLogP4.86
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
The IUPAC name of 1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea (CID 122504264) is 1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea.
What is the SMILES notation for 1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
The canonical SMILES for 1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea is N#Cc1ccc(NC(=O)NCC2c3ccccc3-c3cncn32)c(OC2CCCCC2)c1.
What is the InChIKey of 1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
The InChIKey is KJVHNEGHBDDVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c26-13-17-10-11-21(24(12-17)32-18-6-2-1-3-7-18)29-25(31)28-15-23-20-9-5-4-8-19(20)22-14-27-16-30(22)23/h4-5,8-12,14,16,18,23H,1-3,6-7,15H2,(H2,28,29,31).
What are the key properties of 1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea has a molecular weight of 427.51 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea is sourced from PubChem (CID 122504264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).