11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C25H25N3O4 — CID 3849779

IUPAC11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccccc1N1C(=O)C2C(C1=O)C1c3ccccc3C=NN1C2C(=O)C(C)(C)C
InChIInChI=1S/C25H25N3O4/c1-25(2,3)22(29)21-19-18(20-15-10-6-5-9-14(15)13-26-28(20)21)23(30)27(24(19)31)16-11-7-8-12-17(16)32-4/h5-13,18-21H,1-4H3
InChIKeyQXHPRUJEBJETSE-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.19
Rot. Bonds3

About 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 3849779) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID3849779
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccccc1N1C(=O)C2C(C1=O)C1c3ccccc3C=NN1C2C(=O)C(C)(C)C
InChIInChI=1S/C25H25N3O4/c1-25(2,3)22(29)21-19-18(20-15-10-6-5-9-14(15)13-26-28(20)21)23(30)27(24(19)31)16-11-7-8-12-17(16)32-4/h5-13,18-21H,1-4H3
InChIKeyQXHPRUJEBJETSE-UHFFFAOYSA-N
XLogP3.19
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Related Compounds

(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124825459
(1S,11S,12R,16R)-11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6579862
11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3587362
(1S,11R,12S,16R)-11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 11906403
11-(2,2-dimethylpropanoyl)-14-naphthalen-2-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3493228
(1R,11S,12R,16R)-14-(2,5-dimethoxyphenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124819479
11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4220452
(1R,11S,12R,16S)-11-acetyl-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124828731
(1S,11S,12S,16S)-11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 51444481
(1S,11S,12R,16R)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124824771
(1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98456952
(1S,11R,12S,16S)-14-(2-fluorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98452677

Frequently Asked Questions

What is the IUPAC name of 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 3849779) is 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccccc1N1C(=O)C2C(C1=O)C1c3ccccc3C=NN1C2C(=O)C(C)(C)C.
What is the InChIKey of 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is QXHPRUJEBJETSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-25(2,3)22(29)21-19-18(20-15-10-6-5-9-14(15)13-26-28(20)21)23(30)27(24(19)31)16-11-7-8-12-17(16)32-4/h5-13,18-21H,1-4H3.
What are the key properties of 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 431.49 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 3849779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).