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

C22H31NO2 — CID 58771961

IUPAC1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC)c(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1
InChIInChI=1S/C22H31NO2/c1-3-21(24)18-6-7-22(25-2)19(14-18)16-8-10-23(11-9-16)20-13-15-4-5-17(20)12-15/h6-7,14-17,20H,3-5,8-13H2,1-2H3/t15-,17-,20-/m0/s1
InChIKeyAQZDTAKCLMFBNQ-KNBMTAEXSA-N
MW341.50 g/mol
LogP4.66
Rot. Bonds5

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

1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one (PubChem CID 58771961) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one
PubChem CID58771961
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC)c(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1
InChIInChI=1S/C22H31NO2/c1-3-21(24)18-6-7-22(25-2)19(14-18)16-8-10-23(11-9-16)20-13-15-4-5-17(20)12-15/h6-7,14-17,20H,3-5,8-13H2,1-2H3/t15-,17-,20-/m0/s1
InChIKeyAQZDTAKCLMFBNQ-KNBMTAEXSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one
CID 66970812
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine
CID 70795098
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-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine
CID 58772228
1-[(2R)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine
CID 11703842
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
[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 11898797
1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol
CID 58772258

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one?
The IUPAC name of 1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one (CID 58771961) is 1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one?
The canonical SMILES for 1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one is CCC(=O)c1ccc(OC)c(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1.
What is the InChIKey of 1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one?
The InChIKey is AQZDTAKCLMFBNQ-KNBMTAEXSA-N. The full InChI is InChI=1S/C22H31NO2/c1-3-21(24)18-6-7-22(25-2)19(14-18)16-8-10-23(11-9-16)20-13-15-4-5-17(20)12-15/h6-7,14-17,20H,3-5,8-13H2,1-2H3/t15-,17-,20-/m0/s1.
What are the key properties of 1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one?
1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one has a molecular weight of 341.50 g/mol, XLogP of 4.66, 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,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one is sourced from PubChem (CID 58771961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).