1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C25H34N6O — CID 28991196

IUPAC1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccccc1
InChIInChI=1S/C25H34N6O/c32-25(28-22-6-2-1-3-7-22)27-17-23-16-20-9-11-31(23)19-21(20)18-29-12-14-30(15-13-29)24-8-4-5-10-26-24/h1-8,10,20-21,23H,9,11-19H2,(H2,27,28,32)/t20-,21-,23+/m0/s1
InChIKeyOQFAONRWSRQWMJ-QNWVGRARSA-N
MW434.59 g/mol
LogP2.74
Rot. Bonds6

About 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 28991196) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID28991196
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccccc1
InChIInChI=1S/C25H34N6O/c32-25(28-22-6-2-1-3-7-22)27-17-23-16-20-9-11-31(23)19-21(20)18-29-12-14-30(15-13-29)24-8-4-5-10-26-24/h1-8,10,20-21,23H,9,11-19H2,(H2,27,28,32)/t20-,21-,23+/m0/s1
InChIKeyOQFAONRWSRQWMJ-QNWVGRARSA-N
XLogP2.74
TPSA63.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 28991196) is 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is OQFAONRWSRQWMJ-QNWVGRARSA-N. The full InChI is InChI=1S/C25H34N6O/c32-25(28-22-6-2-1-3-7-22)27-17-23-16-20-9-11-31(23)19-21(20)18-29-12-14-30(15-13-29)24-8-4-5-10-26-24/h1-8,10,20-21,23H,9,11-19H2,(H2,27,28,32)/t20-,21-,23+/m0/s1.
What are the key properties of 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 434.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 28991196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).