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

C24H28N4O3 — CID 163076641

IUPACN-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccco3)nn2C)cc1
InChIInChI=1S/C24H28N4O3/c1-27-22(13-21(26-27)23-4-3-11-31-23)20-15-28-10-9-17(20)12-18(28)14-25-24(29)16-5-7-19(30-2)8-6-16/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,25,29)/t17-,18+,20+/m0/s1
InChIKeyLNFZAYRNXSIKEL-NLWGTHIKSA-N
MW420.51 g/mol
LogP3.30
Rot. Bonds6

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

N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide (PubChem CID 163076641) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide
PubChem CID163076641
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccco3)nn2C)cc1
InChIInChI=1S/C24H28N4O3/c1-27-22(13-21(26-27)23-4-3-11-31-23)20-15-28-10-9-17(20)12-18(28)14-25-24(29)16-5-7-19(30-2)8-6-16/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,25,29)/t17-,18+,20+/m0/s1
InChIKeyLNFZAYRNXSIKEL-NLWGTHIKSA-N
XLogP3.30
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide 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]-2-methoxyacetamide
CID 162795795
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
N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40779275
[(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
N-[[(2R,4R,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 162844523
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
N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 25389057
N-[[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 74450901
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
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-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 25388969
N-[[(2R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 167420863

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide?
The IUPAC name of 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) is N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccco3)nn2C)cc1.
What is the InChIKey of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide?
The InChIKey is LNFZAYRNXSIKEL-NLWGTHIKSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-27-22(13-21(26-27)23-4-3-11-31-23)20-15-28-10-9-17(20)12-18(28)14-25-24(29)16-5-7-19(30-2)8-6-16/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,25,29)/t17-,18+,20+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide?
N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide has a molecular weight of 420.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 163076641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).