1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol

C27H37NO2 — CID 58772258

IUPAC1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol
SMILESCOc1ccc(C#CC2(O)CCCCC2)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C27H37NO2/c1-30-26-8-6-20(9-14-27(29)12-3-2-4-13-27)18-24(26)22-10-15-28(16-11-22)25-19-21-5-7-23(25)17-21/h6,8,18,21-23,25,29H,2-5,7,10-13,15-17,19H2,1H3/t21-,23-,25+/m0/s1
InChIKeyIARGVAYTISACLE-UMXIMWEHSA-N
MW407.60 g/mol
LogP5.11
Rot. Bonds3

About 1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol

1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol (PubChem CID 58772258) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol
PubChem CID58772258
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol
SMILESCOc1ccc(C#CC2(O)CCCCC2)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C27H37NO2/c1-30-26-8-6-20(9-14-27(29)12-3-2-4-13-27)18-24(26)22-10-15-28(16-11-22)25-19-21-5-7-23(25)17-21/h6,8,18,21-23,25,29H,2-5,7,10-13,15-17,19H2,1H3/t21-,23-,25+/m0/s1
InChIKeyIARGVAYTISACLE-UMXIMWEHSA-N
XLogP5.11
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol (CID 58772258) is 1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol is COc1ccc(C#CC2(O)CCCCC2)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol?
The InChIKey is IARGVAYTISACLE-UMXIMWEHSA-N. The full InChI is InChI=1S/C27H37NO2/c1-30-26-8-6-20(9-14-27(29)12-3-2-4-13-27)18-24(26)22-10-15-28(16-11-22)25-19-21-5-7-23(25)17-21/h6,8,18,21-23,25,29H,2-5,7,10-13,15-17,19H2,1H3/t21-,23-,25+/m0/s1.
What are the key properties of 1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol?
1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol has a molecular weight of 407.60 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 58772258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).