methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate

C26H33NO3 — CID 162649198

IUPACmethyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
SMILESCOC(=O)CC[C@@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C26H33NO3/c1-30-25(29)13-12-23-24-11-6-15-26(23,21-9-5-10-22(28)19-21)16-18-27(24)17-14-20-7-3-2-4-8-20/h2-5,7-10,19,23-24,28H,6,11-18H2,1H3/t23-,24+,26+/m1/s1
InChIKeyNIGWAKMPTZHINX-USZFVNFHSA-N
MW407.55 g/mol
LogP4.70
Rot. Bonds7

About methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate

methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate (PubChem CID 162649198) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
PubChem CID162649198
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Namemethyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
SMILESCOC(=O)CC[C@@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C26H33NO3/c1-30-25(29)13-12-23-24-11-6-15-26(23,21-9-5-10-22(28)19-21)16-18-27(24)17-14-20-7-3-2-4-8-20/h2-5,7-10,19,23-24,28H,6,11-18H2,1H3/t23-,24+,26+/m1/s1
InChIKeyNIGWAKMPTZHINX-USZFVNFHSA-N
XLogP4.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate with MolForge

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Related Compounds

(1R,5S,9R)-(+)-5-(3-hydroxyphenyl)-9-methyl-2-phenethyl-2-azabicyclo[3.3.1]nonane
CID 16757050
3-((R)-9-Methyl-2-phenethyl-2-aza-bicyclo[3.3.1]non-5-yl)-phenol
CID 22977851
3-[(1S,5R,9R)-9-[(E)-3-hydroxyprop-1-enyl]-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771774
Adl-08-0011
CID 9951118
3-[(1S,5R,9R)-2-(2-phenylethyl)-9-propyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771777
Quadazocine
CID 24847760
1-Cyclopentyl-5-(8-hydroxy-3,6,11-trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-11-yl)pentan-3-one
CID 115077
2-(8-Hydroxy-6,11-dimethyl-1,2,5,6-tetrahydro-4H-2,6-methano-benzo[d]azocin-3-ylmethyl)-1-phenyl-cyclopropanecarboxylic acid methyl ester
CID 16052909
ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
CID 162649449
methyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
CID 162654878
ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate
CID 166629480
2-Benzyl-3-[(3R,4R)-4-(3-hydroxy-phenyl)-3,4-dimethyl-piperidin-1-yl]-propionic acid
CID 9976250

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate?
The IUPAC name of methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate (CID 162649198) is methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate is COC(=O)CC[C@@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1.
What is the InChIKey of methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate?
The InChIKey is NIGWAKMPTZHINX-USZFVNFHSA-N. The full InChI is InChI=1S/C26H33NO3/c1-30-25(29)13-12-23-24-11-6-15-26(23,21-9-5-10-22(28)19-21)16-18-27(24)17-14-20-7-3-2-4-8-20/h2-5,7-10,19,23-24,28H,6,11-18H2,1H3/t23-,24+,26+/m1/s1.
What are the key properties of methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate?
methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate has a molecular weight of 407.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate is sourced from PubChem (CID 162649198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).