1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea

C24H33N5O — CID 25389090

IUPAC1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1
InChIInChI=1S/C24H33N5O/c1-28-23(14-22(27-28)17-7-5-6-8-17)21-16-29-12-11-18(21)13-20(29)15-25-24(30)26-19-9-3-2-4-10-19/h2-4,9-10,14,17-18,20-21H,5-8,11-13,15-16H2,1H3,(H2,25,26,30)/t18-,20+,21-/m0/s1
InChIKeyNZEZJSNFOMVTKO-TYPHKJRUSA-N
MW407.56 g/mol
LogP4.08
Rot. Bonds5

About 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea

1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (PubChem CID 25389090) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
PubChem CID25389090
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1
InChIInChI=1S/C24H33N5O/c1-28-23(14-22(27-28)17-7-5-6-8-17)21-16-29-12-11-18(21)13-20(29)15-25-24(30)26-19-9-3-2-4-10-19/h2-4,9-10,14,17-18,20-21H,5-8,11-13,15-16H2,1H3,(H2,25,26,30)/t18-,20+,21-/m0/s1
InChIKeyNZEZJSNFOMVTKO-TYPHKJRUSA-N
XLogP4.08
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea 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 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (CID 25389090) is 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is Cn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The InChIKey is NZEZJSNFOMVTKO-TYPHKJRUSA-N. The full InChI is InChI=1S/C24H33N5O/c1-28-23(14-22(27-28)17-7-5-6-8-17)21-16-29-12-11-18(21)13-20(29)15-25-24(30)26-19-9-3-2-4-10-19/h2-4,9-10,14,17-18,20-21H,5-8,11-13,15-16H2,1H3,(H2,25,26,30)/t18-,20+,21-/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea has a molecular weight of 407.56 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 25389090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).