(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C19H21NO2 — CID 68544064

IUPAC(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@@H]5C[C@@H]54)[C@@H]3C2=O)c1
InChIInChI=1S/C19H21NO2/c1-9-5-10(2)7-11(6-9)20-18(21)16-12-3-4-13(15-8-14(12)15)17(16)19(20)22/h5-7,12-17H,3-4,8H2,1-2H3/t12-,13+,14-,15+,16-,17+
InChIKeyRAYNRFWAKYDTNM-QGYQQZFISA-N
MW295.38 g/mol
LogP3.08
Rot. Bonds1

About (1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68544064) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68544064
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@@H]5C[C@@H]54)[C@@H]3C2=O)c1
InChIInChI=1S/C19H21NO2/c1-9-5-10(2)7-11(6-9)20-18(21)16-12-3-4-13(15-8-14(12)15)17(16)19(20)22/h5-7,12-17H,3-4,8H2,1-2H3/t12-,13+,14-,15+,16-,17+
InChIKeyRAYNRFWAKYDTNM-QGYQQZFISA-N
XLogP3.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.08
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 (1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68544064) is (1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@@H]5C[C@@H]54)[C@@H]3C2=O)c1.
What is the InChIKey of (1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is RAYNRFWAKYDTNM-QGYQQZFISA-N. The full InChI is InChI=1S/C19H21NO2/c1-9-5-10(2)7-11(6-9)20-18(21)16-12-3-4-13(15-8-14(12)15)17(16)19(20)22/h5-7,12-17H,3-4,8H2,1-2H3/t12-,13+,14-,15+,16-,17+.
What are the key properties of (1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 295.38 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68544064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).