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

C26H31N7O3S — CID 11409845

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

N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]acetamide (PubChem CID 11409845) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 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]-pyridin-2-ylsulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]acetamide
• PubChem CID: 11409845
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]acetamide
• SMILES: Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
• InChI: InChI=1S/C26H31N7O3S/c1-26(2,3)30-24(34)17-33(37(35,36)25-7-5-6-10-29-25)21-12-20-11-19(13-27)8-9-23(20)32(15-21)16-22-14-28-18-31(22)4/h5-11,14,18,21H,12,15-17H2,1-4H3,(H,30,34)
• InChIKey: BRCRPMJRHQPZEZ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 124.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-pyridin-2-ylsulfonylamino]acetamide?

The IUPAC name of N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]acetamide (CID 11409845) is N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]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]-pyridin-2-ylsulfonylamino]acetamide?

The canonical SMILES for N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]acetamide is Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21.

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

The InChIKey is BRCRPMJRHQPZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-26(2,3)30-24(34)17-33(37(35,36)25-7-5-6-10-29-25)21-12-20-11-19(13-27)8-9-23(20)32(15-21)16-22-14-28-18-31(22)4/h5-11,14,18,21H,12,15-17H2,1-4H3,(H,30,34).

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]-pyridin-2-ylsulfonylamino]acetamide?

N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]acetamide has a molecular weight of 521.65 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-pyridin-2-ylsulfonylamino]acetamide is sourced from PubChem (CID 11409845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).