(1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H25NO4 — CID 23375651

IUPAC(1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1OCC
InChIInChI=1S/C21H25NO4/c1-3-25-16-8-5-13(11-17(16)26-4-2)9-10-22-20(23)18-14-6-7-15(12-14)19(18)21(22)24/h5-8,11,14-15,18-19H,3-4,9-10,12H2,1-2H3/t14-,15-,18-,19+/m0/s1
InChIKeyCEMDJRXKJDUJQM-STEAMIEHSA-N
MW355.43 g/mol
LogP2.83
Rot. Bonds7

About (1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23375651) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23375651
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1OCC
InChIInChI=1S/C21H25NO4/c1-3-25-16-8-5-13(11-17(16)26-4-2)9-10-22-20(23)18-14-6-7-15(12-14)19(18)21(22)24/h5-8,11,14-15,18-19H,3-4,9-10,12H2,1-2H3/t14-,15-,18-,19+/m0/s1
InChIKeyCEMDJRXKJDUJQM-STEAMIEHSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98421926
4-[2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 118048541
(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-ethoxyphenyl)propanamide
CID 98613012
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581438
(1R,2R,6R,7R)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98170976
(1R,2S,6R,7S)-4-[2-(3,4-dimethoxyphenyl)ethyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7238061
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
1-[2-(3,4-diethoxyphenyl)ethyl]-3-hydroxy-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110581569

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23375651) is (1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCOc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1OCC.
What is the InChIKey of (1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CEMDJRXKJDUJQM-STEAMIEHSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-25-16-8-5-13(11-17(16)26-4-2)9-10-22-20(23)18-14-6-7-15(12-14)19(18)21(22)24/h5-8,11,14-15,18-19H,3-4,9-10,12H2,1-2H3/t14-,15-,18-,19+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 355.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[2-(3,4-diethoxyphenyl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23375651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).