(1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C22H25N3O3 — CID 11906823

IUPAC(1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)N2N=CC=C[C@@H]32)c(C)c1
InChIInChI=1S/C22H25N3O3/c1-12-8-9-14(13(2)11-12)24-20(27)16-15-7-6-10-23-25(15)18(17(16)21(24)28)19(26)22(3,4)5/h6-11,15-18H,1-5H3/t15-,16-,17-,18+/m0/s1
InChIKeyIPZGPHQTJJWIDX-XLAORIBOSA-N
MW379.46 g/mol
LogP2.63
Rot. Bonds2

About (1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

(1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 11906823) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID11906823
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)N2N=CC=C[C@@H]32)c(C)c1
InChIInChI=1S/C22H25N3O3/c1-12-8-9-14(13(2)11-12)24-20(27)16-15-7-6-10-23-25(15)18(17(16)21(24)28)19(26)22(3,4)5/h6-11,15-18H,1-5H3/t15-,16-,17-,18+/m0/s1
InChIKeyIPZGPHQTJJWIDX-XLAORIBOSA-N
XLogP2.63
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (CID 11906823) is (1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)N2N=CC=C[C@@H]32)c(C)c1.
What is the InChIKey of (1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is IPZGPHQTJJWIDX-XLAORIBOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-12-8-9-14(13(2)11-12)24-20(27)16-15-7-6-10-23-25(15)18(17(16)21(24)28)19(26)22(3,4)5/h6-11,15-18H,1-5H3/t15-,16-,17-,18+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
(1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 379.46 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 11906823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).