(10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

C17H17N5O3 — CID 7343193

IUPAC(10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)n(C)c1ncnn21
InChIInChI=1S/C17H17N5O3/c1-3-25-12-7-5-4-6-10(12)11-8-13(23)20-15-14(11)16(24)21(2)17-18-9-19-22(15)17/h4-7,9,11H,3,8H2,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyNOMLWTJQIVYEQA-NSHDSACASA-N
MW339.36 g/mol
LogP1.30
Rot. Bonds3

About (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

(10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 7343193) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.

Molecular Properties

Compound Name(10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID7343193
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name(10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)n(C)c1ncnn21
InChIInChI=1S/C17H17N5O3/c1-3-25-12-7-5-4-6-10(12)11-8-13(23)20-15-14(11)16(24)21(2)17-18-9-19-22(15)17/h4-7,9,11H,3,8H2,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyNOMLWTJQIVYEQA-NSHDSACASA-N
XLogP1.30
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-methoxyphenyl)-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 135413605
6-(2,5-dimethoxyphenyl)-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 135413615
6-(4-ethoxyphenyl)-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 135413699
6-(3-methoxyphenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299121
6-(2-ethoxyphenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299379
6-(2,5-dimethoxyphenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299380
6-(2,3-dimethoxyphenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299393
6-(2,3-dimethoxyphenyl)-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 135413677
(4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
CID 169408213
EDJ-MED-0e996074-1
CID 154835954
9-(2-ethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3156661
9-(2-methoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4125865

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The IUPAC name of (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 7343193) is (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.
What is the SMILES notation for (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The canonical SMILES for (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)n(C)c1ncnn21.
What is the InChIKey of (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is NOMLWTJQIVYEQA-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N5O3/c1-3-25-12-7-5-4-6-10(12)11-8-13(23)20-15-14(11)16(24)21(2)17-18-9-19-22(15)17/h4-7,9,11H,3,8H2,1-2H3,(H,20,23)/t11-/m0/s1.
What are the key properties of (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
(10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione has a molecular weight of 339.36 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(2-ethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is sourced from PubChem (CID 7343193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).