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

C28H38N4O — CID 40780162

IUPAC1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C28H38N4O/c33-28(30-26-9-5-2-6-10-26)29-19-27-18-24-13-16-32(27)21-25(24)20-31-14-11-23(12-15-31)17-22-7-3-1-4-8-22/h1-10,23-25,27H,11-21H2,(H2,29,30,33)/t24-,25-,27+/m0/s1
InChIKeyJKAOXIMCAIJEKW-OHSXHVKISA-N
MW446.64 g/mol
LogP4.47
Rot. Bonds7

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

1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (PubChem CID 40780162) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
PubChem CID40780162
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC Name1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C28H38N4O/c33-28(30-26-9-5-2-6-10-26)29-19-27-18-24-13-16-32(27)21-25(24)20-31-14-11-23(12-15-31)17-22-7-3-1-4-8-22/h1-10,23-25,27H,11-21H2,(H2,29,30,33)/t24-,25-,27+/m0/s1
InChIKeyJKAOXIMCAIJEKW-OHSXHVKISA-N
XLogP4.47
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (CID 40780162) is 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)Nc1ccccc1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The InChIKey is JKAOXIMCAIJEKW-OHSXHVKISA-N. The full InChI is InChI=1S/C28H38N4O/c33-28(30-26-9-5-2-6-10-26)29-19-27-18-24-13-16-32(27)21-25(24)20-31-14-11-23(12-15-31)17-22-7-3-1-4-8-22/h1-10,23-25,27H,11-21H2,(H2,29,30,33)/t24-,25-,27+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea has a molecular weight of 446.64 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 40780162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).