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

C25H33NO3 — CID 175066140

IUPAC[(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCc1ccccc1OCCO[C@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIInChI=1S/C25H33NO3/c1-18-4-2-3-5-24(18)29-13-12-28-23-9-8-19-14-20(6-7-21(19)15-23)22-10-11-25(26,16-22)17-27/h2-7,14,22-23,27H,8-13,15-17,26H2,1H3/t22-,23-,25+/m0/s1
InChIKeyTVSWGNMADKNODC-SONWIMMPSA-N
MW395.54 g/mol
LogP3.91
Rot. Bonds7

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

[(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (PubChem CID 175066140) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
PubChem CID175066140
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name[(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCc1ccccc1OCCO[C@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIInChI=1S/C25H33NO3/c1-18-4-2-3-5-24(18)29-13-12-28-23-9-8-19-14-20(6-7-21(19)15-23)22-10-11-25(26,16-22)17-27/h2-7,14,22-23,27H,8-13,15-17,26H2,1H3/t22-,23-,25+/m0/s1
InChIKeyTVSWGNMADKNODC-SONWIMMPSA-N
XLogP3.91
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (CID 175066140) is [(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is Cc1ccccc1OCCO[C@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The InChIKey is TVSWGNMADKNODC-SONWIMMPSA-N. The full InChI is InChI=1S/C25H33NO3/c1-18-4-2-3-5-24(18)29-13-12-28-23-9-8-19-14-20(6-7-21(19)15-23)22-10-11-25(26,16-22)17-27/h2-7,14,22-23,27H,8-13,15-17,26H2,1H3/t22-,23-,25+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
[(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol has a molecular weight of 395.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6S)-6-[2-(2-methylphenoxy)ethoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is sourced from PubChem (CID 175066140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).