[(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

C26H33NO2 — CID 147859136

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESC=COc1ccccc1CC[C@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIInChI=1S/C26H33NO2/c1-2-29-25-6-4-3-5-20(25)9-7-19-8-10-22-16-23(12-11-21(22)15-19)24-13-14-26(27,17-24)18-28/h2-6,11-12,16,19,24,28H,1,7-10,13-15,17-18,27H2/t19-,24-,26+/m0/s1
InChIKeyHWIGETQPNIYKDT-VFHOHQAYSA-N
MW391.56 g/mol
LogP4.90
Rot. Bonds7

About [(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

[(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (PubChem CID 147859136) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
PubChem CID147859136
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESC=COc1ccccc1CC[C@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIInChI=1S/C26H33NO2/c1-2-29-25-6-4-3-5-20(25)9-7-19-8-10-22-16-23(12-11-21(22)15-19)24-13-14-26(27,17-24)18-28/h2-6,11-12,16,19,24,28H,1,7-10,13-15,17-18,27H2/t19-,24-,26+/m0/s1
InChIKeyHWIGETQPNIYKDT-VFHOHQAYSA-N
XLogP4.90
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (CID 147859136) is [(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is C=COc1ccccc1CC[C@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The InChIKey is HWIGETQPNIYKDT-VFHOHQAYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-2-29-25-6-4-3-5-20(25)9-7-19-8-10-22-16-23(12-11-21(22)15-19)24-13-14-26(27,17-24)18-28/h2-6,11-12,16,19,24,28H,1,7-10,13-15,17-18,27H2/t19-,24-,26+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
[(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol has a molecular weight of 391.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-[2-(2-ethenoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is sourced from PubChem (CID 147859136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).