[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone

C21H30N2O2 — CID 146044948

IUPAC[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H30N2O2/c1-2-21(15-24)14-18-10-11-19(21)23(18)20(25)16-6-8-17(9-7-16)22-12-4-3-5-13-22/h6-9,18-19,24H,2-5,10-15H2,1H3/t18-,19+,21-/m0/s1
InChIKeyVLGRGFVOESZUTE-ZVDOUQERSA-N
MW342.48 g/mol
LogP3.44
Rot. Bonds4

About [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone

[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone (PubChem CID 146044948) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
PubChem CID146044948
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H30N2O2/c1-2-21(15-24)14-18-10-11-19(21)23(18)20(25)16-6-8-17(9-7-16)22-12-4-3-5-13-22/h6-9,18-19,24H,2-5,10-15H2,1H3/t18-,19+,21-/m0/s1
InChIKeyVLGRGFVOESZUTE-ZVDOUQERSA-N
XLogP3.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
CID 146038833
[(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid
CID 166599730
(2-ethylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110619094
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one
CID 146039735
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 154566337
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-piperidin-1-ylphenyl)methanone
CID 110022880
6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
CID 146041092
2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol
CID 165420452
(3R,4S)-4-hydroxy-1-(4-piperidin-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 164688368
[(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
(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 166624419

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone?
The IUPAC name of [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone (CID 146044948) is [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone?
The InChIKey is VLGRGFVOESZUTE-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-2-21(15-24)14-18-10-11-19(21)23(18)20(25)16-6-8-17(9-7-16)22-12-4-3-5-13-22/h6-9,18-19,24H,2-5,10-15H2,1H3/t18-,19+,21-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone?
[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone has a molecular weight of 342.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 146044948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).