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

C25H31N7O4S — CID 11364483

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

tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate (PubChem CID 11364483) has the molecular formula C25H31N7O4S and a molecular weight of 525.64 g/mol. Its IUPAC name is tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate
• PubChem CID: 11364483
• Molecular Formula: C25H31N7O4S
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.22
• IUPAC Name: tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate
• SMILES: Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
• InChI: InChI=1S/C25H31N7O4S/c1-25(2,3)36-24(33)15-32(37(34,35)23-14-29(4)17-28-23)20-9-19-8-18(10-26)6-7-22(19)31(12-20)13-21-11-27-16-30(21)5/h6-8,11,14,16-17,20H,9,12-13,15H2,1-5H3
• InChIKey: NLCBWQRVYLSINY-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 126.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate (CID 11364483) is tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate.

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

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

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

The InChIKey is NLCBWQRVYLSINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4S/c1-25(2,3)36-24(33)15-32(37(34,35)23-14-29(4)17-28-23)20-9-19-8-18(10-26)6-7-22(19)31(12-20)13-21-11-27-16-30(21)5/h6-8,11,14,16-17,20H,9,12-13,15H2,1-5H3.

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

tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate has a molecular weight of 525.64 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate is sourced from PubChem (CID 11364483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).