2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C26H25ClN4O2S — CID 11329372

IUPAC2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCCCCCSc1ncccc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O2S/c1-2-3-4-16-34-23-21(6-5-12-29-23)25(33)31-15-14-30-24(32)20-11-13-28-17-22(20)26(30,31)18-7-9-19(27)10-8-18/h5-13,17H,2-4,14-16H2,1H3
InChIKeyJWNQVZKDJUOMMB-UHFFFAOYSA-N
MW493.03 g/mol
LogP5.23
Rot. Bonds7

About 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 11329372) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID11329372
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC Name2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCCCCCSc1ncccc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O2S/c1-2-3-4-16-34-23-21(6-5-12-29-23)25(33)31-15-14-30-24(32)20-11-13-28-17-22(20)26(30,31)18-7-9-19(27)10-8-18/h5-13,17H,2-4,14-16H2,1H3
InChIKeyJWNQVZKDJUOMMB-UHFFFAOYSA-N
XLogP5.23
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 11329372) is 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is CCCCCSc1ncccc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is JWNQVZKDJUOMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-2-3-4-16-34-23-21(6-5-12-29-23)25(33)31-15-14-30-24(32)20-11-13-28-17-22(20)26(30,31)18-7-9-19(27)10-8-18/h5-13,17H,2-4,14-16H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 493.03 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2-pentylsulfanylpyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 11329372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).