N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide

C23H31N5O2 — CID 74735396

IUPACN-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
SMILESCn1nc(-c2ccccc2)cc1C1CN2CCC1CC2CNC(=O)N1CCOCC1
InChIInChI=1S/C23H31N5O2/c1-26-22(14-21(25-26)17-5-3-2-4-6-17)20-16-28-8-7-18(20)13-19(28)15-24-23(29)27-9-11-30-12-10-27/h2-6,14,18-20H,7-13,15-16H2,1H3,(H,24,29)
InChIKeyJOSYROTUUZLKCK-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.31
Rot. Bonds4

About N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide

N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide (PubChem CID 74735396) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
PubChem CID74735396
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
SMILESCn1nc(-c2ccccc2)cc1C1CN2CCC1CC2CNC(=O)N1CCOCC1
InChIInChI=1S/C23H31N5O2/c1-26-22(14-21(25-26)17-5-3-2-4-6-17)20-16-28-8-7-18(20)13-19(28)15-24-23(29)27-9-11-30-12-10-27/h2-6,14,18-20H,7-13,15-16H2,1H3,(H,24,29)
InChIKeyJOSYROTUUZLKCK-UHFFFAOYSA-N
XLogP2.31
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74450811
N-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74735593
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74735410
N-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 162816992
1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 162910864
1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163051318
[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162795988
N-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 162936721
N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162804838
methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
CID 74735428
1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162807534
N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 40779187

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide (CID 74735396) is N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide is Cn1nc(-c2ccccc2)cc1C1CN2CCC1CC2CNC(=O)N1CCOCC1.
What is the InChIKey of N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?
The InChIKey is JOSYROTUUZLKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-26-22(14-21(25-26)17-5-3-2-4-6-17)20-16-28-8-7-18(20)13-19(28)15-24-23(29)27-9-11-30-12-10-27/h2-6,14,18-20H,7-13,15-16H2,1H3,(H,24,29).
What are the key properties of N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 74735396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).