1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine

C26H33NO — CID 58772199

IUPAC1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine
SMILESCOc1ccc(-c2cccc(C)c2)cc1C1CCN([C@H]2C[C@H]3CCC2C3)CC1
InChIInChI=1S/C26H33NO/c1-18-4-3-5-21(14-18)22-8-9-26(28-2)24(17-22)20-10-12-27(13-11-20)25-16-19-6-7-23(25)15-19/h3-5,8-9,14,17,19-20,23,25H,6-7,10-13,15-16H2,1-2H3/t19-,23?,25-/m0/s1
InChIKeyBDWRHIWMMTXSML-ZSTBOYNDSA-N
MW375.56 g/mol
LogP6.04
Rot. Bonds4

About 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine

1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine (PubChem CID 58772199) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine
PubChem CID58772199
Molecular FormulaC26H33NO
Molecular Weight375.56 g/mol
Exact Mass375.26
IUPAC Name1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine
SMILESCOc1ccc(-c2cccc(C)c2)cc1C1CCN([C@H]2C[C@H]3CCC2C3)CC1
InChIInChI=1S/C26H33NO/c1-18-4-3-5-21(14-18)22-8-9-26(28-2)24(17-22)20-10-12-27(13-11-20)25-16-19-6-7-23(25)15-19/h3-5,8-9,14,17,19-20,23,25H,6-7,10-13,15-16H2,1-2H3/t19-,23?,25-/m0/s1
InChIKeyBDWRHIWMMTXSML-ZSTBOYNDSA-N
XLogP6.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methoxyphenyl)phenyl]piperidine
CID 58772181
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,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-[(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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine
CID 70795098
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine
CID 66970923
1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one
CID 66970812
1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one
CID 58771961

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine?
The IUPAC name of 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine (CID 58772199) is 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine.
What is the SMILES notation for 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine?
The canonical SMILES for 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine is COc1ccc(-c2cccc(C)c2)cc1C1CCN([C@H]2C[C@H]3CCC2C3)CC1.
What is the InChIKey of 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine?
The InChIKey is BDWRHIWMMTXSML-ZSTBOYNDSA-N. The full InChI is InChI=1S/C26H33NO/c1-18-4-3-5-21(14-18)22-8-9-26(28-2)24(17-22)20-10-12-27(13-11-20)25-16-19-6-7-23(25)15-19/h3-5,8-9,14,17,19-20,23,25H,6-7,10-13,15-16H2,1-2H3/t19-,23?,25-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine?
1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine has a molecular weight of 375.56 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine is sourced from PubChem (CID 58772199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).