1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine

C26H33NO2 — CID 58772096

IUPAC1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine
SMILESCOc1cccc(-c2ccccc2C2CCN([C@H]3C[C@H]4CCC3C4)CC2)c1OC
InChIInChI=1S/C26H33NO2/c1-28-25-9-5-8-23(26(25)29-2)22-7-4-3-6-21(22)19-12-14-27(15-13-19)24-17-18-10-11-20(24)16-18/h3-9,18-20,24H,10-17H2,1-2H3/t18-,20?,24-/m0/s1
InChIKeyAOMULKJCPKMYHI-LUMFDWGNSA-N
MW391.56 g/mol
LogP5.74
Rot. Bonds5

About 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine

1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine (PubChem CID 58772096) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine
PubChem CID58772096
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine
SMILESCOc1cccc(-c2ccccc2C2CCN([C@H]3C[C@H]4CCC3C4)CC2)c1OC
InChIInChI=1S/C26H33NO2/c1-28-25-9-5-8-23(26(25)29-2)22-7-4-3-6-21(22)19-12-14-27(15-13-19)24-17-18-10-11-20(24)16-18/h3-9,18-20,24H,10-17H2,1-2H3/t18-,20?,24-/m0/s1
InChIKeyAOMULKJCPKMYHI-LUMFDWGNSA-N
XLogP5.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[2-(4-methylphenyl)phenyl]piperidine
CID 58772170
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-ethoxyphenyl)piperidine
CID 58772230
1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-cyclopentyloxyphenyl)piperidine
CID 58772373
1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,5-dimethoxyphenyl)piperidine
CID 58772326
2-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenol
CID 58772232
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-ethyl-2-methoxyphenyl)piperidine
CID 70795098
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine?
The IUPAC name of 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine (CID 58772096) is 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine.
What is the SMILES notation for 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine?
The canonical SMILES for 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine is COc1cccc(-c2ccccc2C2CCN([C@H]3C[C@H]4CCC3C4)CC2)c1OC.
What is the InChIKey of 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine?
The InChIKey is AOMULKJCPKMYHI-LUMFDWGNSA-N. The full InChI is InChI=1S/C26H33NO2/c1-28-25-9-5-8-23(26(25)29-2)22-7-4-3-6-21(22)19-12-14-27(15-13-19)24-17-18-10-11-20(24)16-18/h3-9,18-20,24H,10-17H2,1-2H3/t18-,20?,24-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine?
1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine has a molecular weight of 391.56 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(2,3-dimethoxyphenyl)phenyl]piperidine is sourced from PubChem (CID 58772096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).