[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone

C21H24N2O3 — CID 146043002

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone
SMILESCOc1ccnc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)c1
InChIInChI=1S/C21H24N2O3/c1-26-17-9-10-22-18(11-17)20(25)23-16-7-8-19(23)21(13-16,14-24)12-15-5-3-2-4-6-15/h2-6,9-11,16,19,24H,7-8,12-14H2,1H3/t16-,19+,21-/m0/s1
InChIKeyAYWCNWIHILMKJW-SCWSEQNSSA-N
MW352.43 g/mol
LogP2.69
Rot. Bonds5

About [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone (PubChem CID 146043002) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone
PubChem CID146043002
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone
SMILESCOc1ccnc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)c1
InChIInChI=1S/C21H24N2O3/c1-26-17-9-10-22-18(11-17)20(25)23-16-7-8-19(23)21(13-16,14-24)12-15-5-3-2-4-6-15/h2-6,9-11,16,19,24H,7-8,12-14H2,1H3/t16-,19+,21-/m0/s1
InChIKeyAYWCNWIHILMKJW-SCWSEQNSSA-N
XLogP2.69
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
CID 154567499
(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 166624419
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methoxyphenoxy)ethanone
CID 146044224
[(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 146044423
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 154566337
1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-4-phenoxybutan-1-one
CID 164694763
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone
CID 154564761
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone
CID 146043439
5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one
CID 164691546
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 146044698
3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one
CID 165419649
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 154568140

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone (CID 146043002) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone is COc1ccnc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)c1.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone?
The InChIKey is AYWCNWIHILMKJW-SCWSEQNSSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-17-9-10-22-18(11-17)20(25)23-16-7-8-19(23)21(13-16,14-24)12-15-5-3-2-4-6-15/h2-6,9-11,16,19,24H,7-8,12-14H2,1H3/t16-,19+,21-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone has a molecular weight of 352.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 146043002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).