(2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C21H28N2O3 — CID 66794901

IUPAC(2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C1=O)N1CCC2CCCCC2C1
InChIInChI=1S/C21H28N2O3/c24-17(22-10-9-13-3-1-2-4-16(13)11-22)12-23-20(25)18-14-5-6-15(8-7-14)19(18)21(23)26/h5-6,13-16,18-19H,1-4,7-12H2/t13?,14?,15?,16?,18-,19+
InChIKeyODXFKTUBRXVKAV-ZOOLXUSTSA-N
MW356.47 g/mol
LogP2.22
Rot. Bonds2

About (2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 66794901) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID66794901
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C1=O)N1CCC2CCCCC2C1
InChIInChI=1S/C21H28N2O3/c24-17(22-10-9-13-3-1-2-4-16(13)11-22)12-23-20(25)18-14-5-6-15(8-7-14)19(18)21(23)26/h5-6,13-16,18-19H,1-4,7-12H2/t13?,14?,15?,16?,18-,19+
InChIKeyODXFKTUBRXVKAV-ZOOLXUSTSA-N
XLogP2.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 66794901) is (2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C(CN1C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C1=O)N1CCC2CCCCC2C1.
What is the InChIKey of (2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ODXFKTUBRXVKAV-ZOOLXUSTSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-17(22-10-9-13-3-1-2-4-16(13)11-22)12-23-20(25)18-14-5-6-15(8-7-14)19(18)21(23)26/h5-6,13-16,18-19H,1-4,7-12H2/t13?,14?,15?,16?,18-,19+.
What are the key properties of (2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 356.47 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 66794901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).