7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

C23H27N3O4 — CID 56560086

About 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 56560086) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
• PubChem CID: 56560086
• Molecular Formula: C23H27N3O4
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.20
• IUPAC Name: 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
• SMILES: CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)cc1
• InChI: InChI=1S/C23H27N3O4/c1-13(2)9-20(28)24-14-5-7-15(8-6-14)25-21(29)17-10-16-18(26-22(17)30)11-23(3,4)12-19(16)27/h5-8,10,13H,9,11-12H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)
• InChIKey: AIFHJJFXNLSWKN-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 108.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The IUPAC name of 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (CID 56560086) is 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The canonical SMILES for 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)cc1.

What is the InChIKey of 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The InChIKey is AIFHJJFXNLSWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-13(2)9-20(28)24-14-5-7-15(8-6-14)25-21(29)17-10-16-18(26-22(17)30)11-23(3,4)12-19(16)27/h5-8,10,13H,9,11-12H2,1-4H3,(H,24,28)(H,25,29)(H,26,30).

What are the key properties of 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56560086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).