(1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione

C19H21NO3 — CID 99735468

IUPAC(1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C[C@@]3(C)CC2=O)c(C)c1
InChIInChI=1S/C19H21NO3/c1-10-5-6-12(11(2)7-10)20-16(22)14-15(17(20)23)19(4)9-18(14,3)8-13(19)21/h5-7,14-15H,8-9H2,1-4H3/t14-,15-,18+,19-/m0/s1
InChIKeyXEHASGGCKVTPLQ-SAKMYQHLSA-N
MW311.38 g/mol
LogP2.80
Rot. Bonds1

About (1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione

(1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione (PubChem CID 99735468) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione.

Molecular Properties

Compound Name(1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
PubChem CID99735468
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C[C@@]3(C)CC2=O)c(C)c1
InChIInChI=1S/C19H21NO3/c1-10-5-6-12(11(2)7-10)20-16(22)14-15(17(20)23)19(4)9-18(14,3)8-13(19)21/h5-7,14-15H,8-9H2,1-4H3/t14-,15-,18+,19-/m0/s1
InChIKeyXEHASGGCKVTPLQ-SAKMYQHLSA-N
XLogP2.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.80
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,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The IUPAC name of (1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione (CID 99735468) is (1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione.
What is the SMILES notation for (1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The canonical SMILES for (1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C[C@@]3(C)CC2=O)c(C)c1.
What is the InChIKey of (1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The InChIKey is XEHASGGCKVTPLQ-SAKMYQHLSA-N. The full InChI is InChI=1S/C19H21NO3/c1-10-5-6-12(11(2)7-10)20-16(22)14-15(17(20)23)19(4)9-18(14,3)8-13(19)21/h5-7,14-15H,8-9H2,1-4H3/t14-,15-,18+,19-/m0/s1.
What are the key properties of (1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?
(1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione has a molecular weight of 311.38 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-4-(2,4-dimethylphenyl)-1,7-dimethyl-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione is sourced from PubChem (CID 99735468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).