1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine

C26H33NO2 — CID 58772156

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine
SMILESCOc1ccccc1-c1ccc(OC)c(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1
InChIInChI=1S/C26H33NO2/c1-28-25-6-4-3-5-22(25)20-9-10-26(29-2)23(17-20)19-11-13-27(14-12-19)24-16-18-7-8-21(24)15-18/h3-6,9-10,17-19,21,24H,7-8,11-16H2,1-2H3/t18-,21-,24-/m0/s1
InChIKeyHPKGBJGLWMVPRL-XZOYJPPVSA-N
MW391.56 g/mol
LogP5.74
Rot. Bonds5

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine (PubChem CID 58772156) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine
PubChem CID58772156
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine
SMILESCOc1ccccc1-c1ccc(OC)c(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1
InChIInChI=1S/C26H33NO2/c1-28-25-6-4-3-5-22(25)20-9-10-26(29-2)23(17-20)19-11-13-27(14-12-19)24-16-18-7-8-21(24)15-18/h3-6,9-10,17-19,21,24H,7-8,11-16H2,1-2H3/t18-,21-,24-/m0/s1
InChIKeyHPKGBJGLWMVPRL-XZOYJPPVSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine (CID 58772156) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine is COc1ccccc1-c1ccc(OC)c(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine?
The InChIKey is HPKGBJGLWMVPRL-XZOYJPPVSA-N. The full InChI is InChI=1S/C26H33NO2/c1-28-25-6-4-3-5-22(25)20-9-10-26(29-2)23(17-20)19-11-13-27(14-12-19)24-16-18-7-8-21(24)15-18/h3-6,9-10,17-19,21,24H,7-8,11-16H2,1-2H3/t18-,21-,24-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine is sourced from PubChem (CID 58772156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).