1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine

C24H30N4O2 — CID 162915393

IUPAC1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccco3)nn2C)cc1
InChIInChI=1S/C24H30N4O2/c1-27-23(13-22(26-27)24-4-3-11-30-24)21-16-28-10-9-18(21)12-19(28)15-25-14-17-5-7-20(29-2)8-6-17/h3-8,11,13,18-19,21,25H,9-10,12,14-16H2,1-2H3/t18-,19+,21+/m0/s1
InChIKeyPLRHCOJIOOBKJV-QKNQBKEWSA-N
MW406.53 g/mol
LogP3.66
Rot. Bonds7

About 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine

1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine (PubChem CID 162915393) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
PubChem CID162915393
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccco3)nn2C)cc1
InChIInChI=1S/C24H30N4O2/c1-27-23(13-22(26-27)24-4-3-11-30-24)21-16-28-10-9-18(21)12-19(28)15-25-14-17-5-7-20(29-2)8-6-17/h3-8,11,13,18-19,21,25H,9-10,12,14-16H2,1-2H3/t18-,19+,21+/m0/s1
InChIKeyPLRHCOJIOOBKJV-QKNQBKEWSA-N
XLogP3.66
TPSA55.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine with MolForge

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Related Compounds

N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide
CID 163076641
4-[5-[(3R,4S,6R)-6-[[(4-methoxyphenyl)methylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-methylpyrazol-3-yl]-N,N-dimethylaniline
CID 44716322
N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 162795795
N-(furan-2-ylmethyl)-1-[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75061351
N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75061314
N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162799066
1-[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(furan-2-ylmethyl)methanamine
CID 162887337
N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 162795792
4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline
CID 162797024
1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162799691
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
[(2R,4S,5R)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate
CID 25389560

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine (CID 162915393) is 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine is COc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccco3)nn2C)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
The InChIKey is PLRHCOJIOOBKJV-QKNQBKEWSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-27-23(13-22(26-27)24-4-3-11-30-24)21-16-28-10-9-18(21)12-19(28)15-25-14-17-5-7-20(29-2)8-6-17/h3-8,11,13,18-19,21,25H,9-10,12,14-16H2,1-2H3/t18-,19+,21+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine has a molecular weight of 406.53 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 162915393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).