1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea

C27H29N5O — CID 122504481

IUPAC1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea
SMILESN#Cc1ccc(NC(=O)NC(CCC2CCCCC2)C2c3ccccc3-c3cncn32)cc1
InChIInChI=1S/C27H29N5O/c28-16-20-10-13-21(14-11-20)30-27(33)31-24(15-12-19-6-2-1-3-7-19)26-23-9-5-4-8-22(23)25-17-29-18-32(25)26/h4-5,8-11,13-14,17-19,24,26H,1-3,6-7,12,15H2,(H2,30,31,33)
InChIKeyWSACFMHPEVRSJZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.88
Rot. Bonds6

About 1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea

1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea (PubChem CID 122504481) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea
PubChem CID122504481
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea
SMILESN#Cc1ccc(NC(=O)NC(CCC2CCCCC2)C2c3ccccc3-c3cncn32)cc1
InChIInChI=1S/C27H29N5O/c28-16-20-10-13-21(14-11-20)30-27(33)31-24(15-12-19-6-2-1-3-7-19)26-23-9-5-4-8-22(23)25-17-29-18-32(25)26/h4-5,8-11,13-14,17-19,24,26H,1-3,6-7,12,15H2,(H2,30,31,33)
InChIKeyWSACFMHPEVRSJZ-UHFFFAOYSA-N
XLogP5.88
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea (CID 122504481) is 1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea is N#Cc1ccc(NC(=O)NC(CCC2CCCCC2)C2c3ccccc3-c3cncn32)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea?
The InChIKey is WSACFMHPEVRSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c28-16-20-10-13-21(14-11-20)30-27(33)31-24(15-12-19-6-2-1-3-7-19)26-23-9-5-4-8-22(23)25-17-29-18-32(25)26/h4-5,8-11,13-14,17-19,24,26H,1-3,6-7,12,15H2,(H2,30,31,33).
What are the key properties of 1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea?
1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea has a molecular weight of 439.56 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[3-cyclohexyl-1-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]urea is sourced from PubChem (CID 122504481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).