N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide

C25H32N8O3S — CID 11307004

About N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide

N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide (PubChem CID 11307004) has the molecular formula C25H32N8O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide
• PubChem CID: 11307004
• Molecular Formula: C25H32N8O3S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.23
• IUPAC Name: N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide
• SMILES: Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
• InChI: InChI=1S/C25H32N8O3S/c1-25(2,3)29-23(34)14-33(37(35,36)24-15-30(4)17-28-24)20-9-19-8-18(10-26)6-7-22(19)32(12-20)13-21-11-27-16-31(21)5/h6-8,11,15-17,20H,9,12-14H2,1-5H3,(H,29,34)
• InChIKey: GGKUJNMJJNAMPQ-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 129.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide?

The IUPAC name of N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide (CID 11307004) is N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide.

What is the SMILES notation for N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide?

The canonical SMILES for N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide is Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1.

What is the InChIKey of N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide?

The InChIKey is GGKUJNMJJNAMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3S/c1-25(2,3)29-23(34)14-33(37(35,36)24-15-30(4)17-28-24)20-9-19-8-18(10-26)6-7-22(19)32(12-20)13-21-11-27-16-31(21)5/h6-8,11,15-17,20H,9,12-14H2,1-5H3,(H,29,34).

What are the key properties of N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide?

N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide has a molecular weight of 524.65 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetamide is sourced from PubChem (CID 11307004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).