(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C17H19NO2 — CID 18555085

IUPAC(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1
InChIInChI=1S/C17H19NO2/c1-9-5-10(2)7-13(6-9)18-16(19)14-11-3-4-12(8-11)15(14)17(18)20/h5-7,11-12,14-15H,3-4,8H2,1-2H3/t11-,12-,14-,15+/m0/s1
InChIKeyGTLCEDXDUQRNDU-NZBPQXDJSA-N
MW269.34 g/mol
LogP2.84
Rot. Bonds1

About (1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 18555085) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID18555085
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1
InChIInChI=1S/C17H19NO2/c1-9-5-10(2)7-13(6-9)18-16(19)14-11-3-4-12(8-11)15(14)17(18)20/h5-7,11-12,14-15H,3-4,8H2,1-2H3/t11-,12-,14-,15+/m0/s1
InChIKeyGTLCEDXDUQRNDU-NZBPQXDJSA-N
XLogP2.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 18555085) is (1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1.
What is the InChIKey of (1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is GTLCEDXDUQRNDU-NZBPQXDJSA-N. The full InChI is InChI=1S/C17H19NO2/c1-9-5-10(2)7-13(6-9)18-16(19)14-11-3-4-12(8-11)15(14)17(18)20/h5-7,11-12,14-15H,3-4,8H2,1-2H3/t11-,12-,14-,15+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 269.34 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 18555085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).