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

C27H31NO — CID 66970923

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine
SMILESCOc1ccc(C#Cc2ccccc2)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C27H31NO/c1-29-27-12-10-21(8-7-20-5-3-2-4-6-20)18-25(27)23-13-15-28(16-14-23)26-19-22-9-11-24(26)17-22/h2-6,10,12,18,22-24,26H,9,11,13-17,19H2,1H3/t22-,24-,26+/m0/s1
InChIKeyRZIMIMDUQVTWSL-LLZJGCNPSA-N
MW385.55 g/mol
LogP5.46
Rot. Bonds3

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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine (PubChem CID 66970923) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine
PubChem CID66970923
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine
SMILESCOc1ccc(C#Cc2ccccc2)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C27H31NO/c1-29-27-12-10-21(8-7-20-5-3-2-4-6-20)18-25(27)23-13-15-28(16-14-23)26-19-22-9-11-24(26)17-22/h2-6,10,12,18,22-24,26H,9,11,13-17,19H2,1H3/t22-,24-,26+/m0/s1
InChIKeyRZIMIMDUQVTWSL-LLZJGCNPSA-N
XLogP5.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine (CID 66970923) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine is COc1ccc(C#Cc2ccccc2)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine?
The InChIKey is RZIMIMDUQVTWSL-LLZJGCNPSA-N. The full InChI is InChI=1S/C27H31NO/c1-29-27-12-10-21(8-7-20-5-3-2-4-6-20)18-25(27)23-13-15-28(16-14-23)26-19-22-9-11-24(26)17-22/h2-6,10,12,18,22-24,26H,9,11,13-17,19H2,1H3/t22-,24-,26+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine has a molecular weight of 385.55 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-phenylethynyl)phenyl]piperidine is sourced from PubChem (CID 66970923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).