4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C21H21N3O2S — CID 9488398

About 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 9488398) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

• Compound Name: 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• PubChem CID: 9488398
• Molecular Formula: C21H21N3O2S
• Molecular Weight: 379.49 g/mol
• Exact Mass: 379.14
• IUPAC Name: 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• SMILES: Cc1c(C(=O)N2c3ccccc3CC[C@H]2C)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C21H21N3O2S/c1-12-9-10-14-6-3-4-7-15(14)24(12)21(26)18-13(2)17-19(27-18)22-16-8-5-11-23(16)20(17)25/h3-4,6-7,12H,5,8-11H2,1-2H3/t12-/m1/s1
• InChIKey: HNNLRWKLKYIQMP-GFCCVEGCSA-N
• XLogP: 3.69
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.49
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The IUPAC name of 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 9488398) is 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

What is the SMILES notation for 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The canonical SMILES for 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1c(C(=O)N2c3ccccc3CC[C@H]2C)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The InChIKey is HNNLRWKLKYIQMP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-12-9-10-14-6-3-4-7-15(14)24(12)21(26)18-13(2)17-19(27-18)22-16-8-5-11-23(16)20(17)25/h3-4,6-7,12H,5,8-11H2,1-2H3/t12-/m1/s1.

What are the key properties of 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 379.49 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 9488398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).