ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate

C26H31NO3 — CID 166629480

IUPACethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate
SMILESCCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C26H31NO3/c1-2-30-25(29)19-23-24-12-7-14-26(23,21-10-6-11-22(28)18-21)15-17-27(24)16-13-20-8-4-3-5-9-20/h3-6,8-11,18-19,24,28H,2,7,12-17H2,1H3/b23-19+/t24-,26-/m0/s1
InChIKeyZUWVCRLPWWEGRD-LBVTXTQZSA-N
MW405.54 g/mol
LogP4.62
Rot. Bonds6

About ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate

ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate (PubChem CID 166629480) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate
PubChem CID166629480
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Nameethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate
SMILESCCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C26H31NO3/c1-2-30-25(29)19-23-24-12-7-14-26(23,21-10-6-11-22(28)18-21)15-17-27(24)16-13-20-8-4-3-5-9-20/h3-6,8-11,18-19,24,28H,2,7,12-17H2,1H3/b23-19+/t24-,26-/m0/s1
InChIKeyZUWVCRLPWWEGRD-LBVTXTQZSA-N
XLogP4.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate (CID 166629480) is ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate is CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1.
What is the InChIKey of ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate?
The InChIKey is ZUWVCRLPWWEGRD-LBVTXTQZSA-N. The full InChI is InChI=1S/C26H31NO3/c1-2-30-25(29)19-23-24-12-7-14-26(23,21-10-6-11-22(28)18-21)15-17-27(24)16-13-20-8-4-3-5-9-20/h3-6,8-11,18-19,24,28H,2,7,12-17H2,1H3/b23-19+/t24-,26-/m0/s1.
What are the key properties of ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate?
ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate has a molecular weight of 405.54 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate is sourced from PubChem (CID 166629480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).