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

C23H23NO3 — CID 6593774

IUPAC(1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)cc(Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C23H23NO3/c1-13-9-14(2)11-19(10-13)27-18-7-5-17(6-8-18)24-22(25)20-15-3-4-16(12-15)21(20)23(24)26/h5-11,15-16,20-21H,3-4,12H2,1-2H3/t15-,16-,20-,21-/m0/s1
InChIKeyYADDAZHFALFGLP-LRGYGIHKSA-N
MW361.44 g/mol
LogP4.63
Rot. Bonds3

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

(1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 6593774) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID6593774
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)cc(Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C23H23NO3/c1-13-9-14(2)11-19(10-13)27-18-7-5-17(6-8-18)24-22(25)20-15-3-4-16(12-15)21(20)23(24)26/h5-11,15-16,20-21H,3-4,12H2,1-2H3/t15-,16-,20-,21-/m0/s1
InChIKeyYADDAZHFALFGLP-LRGYGIHKSA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 6593774) is (1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(C)cc(Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1.
What is the InChIKey of (1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is YADDAZHFALFGLP-LRGYGIHKSA-N. The full InChI is InChI=1S/C23H23NO3/c1-13-9-14(2)11-19(10-13)27-18-7-5-17(6-8-18)24-22(25)20-15-3-4-16(12-15)21(20)23(24)26/h5-11,15-16,20-21H,3-4,12H2,1-2H3/t15-,16-,20-,21-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 361.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 6593774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).