N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

C25H33N5O — CID 163093148

IUPACN-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C25H33N5O/c31-25(20-6-2-1-3-7-20)27-17-23-16-21-9-11-30(23)19-22(21)18-28-12-14-29(15-13-28)24-8-4-5-10-26-24/h1-8,10,21-23H,9,11-19H2,(H,27,31)/t21-,22+,23+/m1/s1
InChIKeyRZNOYJSVSLLEPI-VJBWXMMDSA-N
MW419.57 g/mol
LogP2.34
Rot. Bonds6

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

N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (PubChem CID 163093148) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
PubChem CID163093148
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC NameN-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C25H33N5O/c31-25(20-6-2-1-3-7-20)27-17-23-16-21-9-11-30(23)19-22(21)18-28-12-14-29(15-13-28)24-8-4-5-10-26-24/h1-8,10,21-23H,9,11-19H2,(H,27,31)/t21-,22+,23+/m1/s1
InChIKeyRZNOYJSVSLLEPI-VJBWXMMDSA-N
XLogP2.34
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 163086874
4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 28991182
N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74505534
4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74579531
4-(dimethylamino)-N-[[5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736674
N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 162797042
N-[[(2R,4S,5R)-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40779906
N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 25389258
1-(3-methylsulfanylphenyl)-3-[[(2S,4R,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163039921
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25389380
N-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 162789665
N-[[(2R,4S,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40779692

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (CID 163093148) is N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccccc1.
What is the InChIKey of N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The InChIKey is RZNOYJSVSLLEPI-VJBWXMMDSA-N. The full InChI is InChI=1S/C25H33N5O/c31-25(20-6-2-1-3-7-20)27-17-23-16-21-9-11-30(23)19-22(21)18-28-12-14-29(15-13-28)24-8-4-5-10-26-24/h1-8,10,21-23H,9,11-19H2,(H,27,31)/t21-,22+,23+/m1/s1.
What are the key properties of N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide has a molecular weight of 419.57 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is sourced from PubChem (CID 163093148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).