(1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C21H19NO2 — CID 68543173

IUPAC(1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc2ccccc2c1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C21H19NO2/c1-12-6-7-13-4-2-3-5-16(13)19(12)22-20(23)17-14-8-9-15(11-10-14)18(17)21(22)24/h2-9,14-15,17-18H,10-11H2,1H3/t14-,15+,17-,18+
InChIKeyWTDLOYKVGHGRHV-LVYXFOGZSA-N
MW317.39 g/mol
LogP3.85
Rot. Bonds1

About (1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 68543173) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID68543173
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name(1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc2ccccc2c1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C21H19NO2/c1-12-6-7-13-4-2-3-5-16(13)19(12)22-20(23)17-14-8-9-15(11-10-14)18(17)21(22)24/h2-9,14-15,17-18H,10-11H2,1H3/t14-,15+,17-,18+
InChIKeyWTDLOYKVGHGRHV-LVYXFOGZSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 68543173) is (1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1ccc2ccccc2c1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is WTDLOYKVGHGRHV-LVYXFOGZSA-N. The full InChI is InChI=1S/C21H19NO2/c1-12-6-7-13-4-2-3-5-16(13)19(12)22-20(23)17-14-8-9-15(11-10-14)18(17)21(22)24/h2-9,14-15,17-18H,10-11H2,1H3/t14-,15+,17-,18+.
What are the key properties of (1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 317.39 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 68543173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).