1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide

C30H30N4O6 — CID 121395968

About 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide

1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide (PubChem CID 121395968) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
• PubChem CID: 121395968
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4cc5c(n(C(O)CC(C)C)c4=O)CCCC5=O)nc3)ccnc2c1
• InChI: InChI=1S/C30H30N4O6/c1-17(2)13-28(36)34-24-5-4-6-25(35)21(24)15-22(30(34)38)29(37)33-27-10-8-19(16-32-27)40-26-11-12-31-23-14-18(39-3)7-9-20(23)26/h7-12,14-17,28,36H,4-6,13H2,1-3H3,(H,32,33,37)
• InChIKey: WPVZWBCFDGPGPQ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 132.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?

The IUPAC name of 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide (CID 121395968) is 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide.

What is the SMILES notation for 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?

The canonical SMILES for 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide is COc1ccc2c(Oc3ccc(NC(=O)c4cc5c(n(C(O)CC(C)C)c4=O)CCCC5=O)nc3)ccnc2c1.

What is the InChIKey of 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?

The InChIKey is WPVZWBCFDGPGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-17(2)13-28(36)34-24-5-4-6-25(35)21(24)15-22(30(34)38)29(37)33-27-10-8-19(16-32-27)40-26-11-12-31-23-14-18(39-3)7-9-20(23)26/h7-12,14-17,28,36H,4-6,13H2,1-3H3,(H,32,33,37).

What are the key properties of 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?

1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-hydroxy-3-methylbutyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide is sourced from PubChem (CID 121395968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).