1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one

C23H33NO2 — CID 66970812

IUPAC1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)C)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C23H33NO2/c1-15(2)23(25)19-6-7-22(26-3)20(14-19)17-8-10-24(11-9-17)21-13-16-4-5-18(21)12-16/h6-7,14-18,21H,4-5,8-13H2,1-3H3/t16-,18-,21+/m0/s1
InChIKeyFSXKHELOOWQIQD-DJPFJPOOSA-N
MW355.52 g/mol
LogP4.90
Rot. Bonds5

About 1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one

1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one (PubChem CID 66970812) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one
PubChem CID66970812
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)C)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C23H33NO2/c1-15(2)23(25)19-6-7-22(26-3)20(14-19)17-8-10-24(11-9-17)21-13-16-4-5-18(21)12-16/h6-7,14-18,21H,4-5,8-13H2,1-3H3/t16-,18-,21+/m0/s1
InChIKeyFSXKHELOOWQIQD-DJPFJPOOSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one
CID 58771961
1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,5-dimethoxyphenyl)piperidine
CID 58772326
N-[4-[3-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]acetamide
CID 58772355
1-[(2R)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine
CID 11703842
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine
CID 70795098
4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline
CID 88979595
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine
CID 66970923
1-[(2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methoxyphenyl)phenyl]piperidine
CID 58772181
1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine
CID 58772199
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,5-difluorophenyl)-2-methoxyphenyl]piperidine
CID 58772399
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine
CID 58772124
1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine
CID 58772228

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one (CID 66970812) is 1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one is COc1ccc(C(=O)C(C)C)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one?
The InChIKey is FSXKHELOOWQIQD-DJPFJPOOSA-N. The full InChI is InChI=1S/C23H33NO2/c1-15(2)23(25)19-6-7-22(26-3)20(14-19)17-8-10-24(11-9-17)21-13-16-4-5-18(21)12-16/h6-7,14-18,21H,4-5,8-13H2,1-3H3/t16-,18-,21+/m0/s1.
What are the key properties of 1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one?
1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one has a molecular weight of 355.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one is sourced from PubChem (CID 66970812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).