[(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone

C28H35N3O6S — CID 146340792

About [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone

[(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 146340792) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone
• PubChem CID: 146340792
• Molecular Formula: C28H35N3O6S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.22
• IUPAC Name: [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone
• SMILES: CCCN1CCC(C(=O)N2c3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3N(C(=O)C3CCCO3)C[C@@H]2C)O1
• InChI: InChI=1S/C28H35N3O6S/c1-4-14-29-15-13-26(37-29)28(33)31-19(2)18-30(27(32)25-6-5-16-36-25)24-17-21(9-12-23(24)31)20-7-10-22(11-8-20)38(3,34)35/h7-12,17,19,25-26H,4-6,13-16,18H2,1-3H3/t19-,25?,26?/m0/s1
• InChIKey: JCIREWGUKVUASL-RAYWSRASSA-N
• XLogP: 3.42
• TPSA: 96.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone?

The IUPAC name of [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone (CID 146340792) is [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone.

What is the SMILES notation for [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone?

The canonical SMILES for [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone is CCCN1CCC(C(=O)N2c3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3N(C(=O)C3CCCO3)C[C@@H]2C)O1.

What is the InChIKey of [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone?

The InChIKey is JCIREWGUKVUASL-RAYWSRASSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-4-14-29-15-13-26(37-29)28(33)31-19(2)18-30(27(32)25-6-5-16-36-25)24-17-21(9-12-23(24)31)20-7-10-22(11-8-20)38(3,34)35/h7-12,17,19,25-26H,4-6,13-16,18H2,1-3H3/t19-,25?,26?/m0/s1.

What are the key properties of [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone?

[(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 541.67 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 146340792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).