(1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol

C25H33NO4 — CID 92593086

IUPAC(1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCOCc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)ccc1OC
InChIInChI=1S/C25H33NO4/c1-4-30-17-19-13-18(9-12-23(19)28-2)16-26-20-10-11-21(26)15-25(27,14-20)22-7-5-6-8-24(22)29-3/h5-9,12-13,20-21,27H,4,10-11,14-17H2,1-3H3/t20-,21+,25?
InChIKeyTWYYOEFREHTZBM-KEVCNVLYSA-N
MW411.54 g/mol
LogP4.25
Rot. Bonds8

About (1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 92593086) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is (1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID92593086
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name(1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCOCc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)ccc1OC
InChIInChI=1S/C25H33NO4/c1-4-30-17-19-13-18(9-12-23(19)28-2)16-26-20-10-11-21(26)15-25(27,14-20)22-7-5-6-8-24(22)29-3/h5-9,12-13,20-21,27H,4,10-11,14-17H2,1-3H3/t20-,21+,25?
InChIKeyTWYYOEFREHTZBM-KEVCNVLYSA-N
XLogP4.25
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 92593086) is (1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol is CCOCc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)ccc1OC.
What is the InChIKey of (1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is TWYYOEFREHTZBM-KEVCNVLYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-4-30-17-19-13-18(9-12-23(19)28-2)16-26-20-10-11-21(26)15-25(27,14-20)22-7-5-6-8-24(22)29-3/h5-9,12-13,20-21,27H,4,10-11,14-17H2,1-3H3/t20-,21+,25?.
What are the key properties of (1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 411.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 92593086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).