4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C25H22ClN3O5 — CID 41039925

About 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 41039925) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• PubChem CID: 41039925
• Molecular Formula: C25H22ClN3O5
• Molecular Weight: 479.92 g/mol
• Exact Mass: 479.12
• IUPAC Name: 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• SMILES: Cc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cc5c(cc4nc3Cl)OCCO5)C2)cc1
• InChI: InChI=1S/C25H22ClN3O5/c1-14-2-4-15(5-3-14)19-12-20(29(28-19)23(30)6-7-24(31)32)17-10-16-11-21-22(34-9-8-33-21)13-18(16)27-25(17)26/h2-5,10-11,13,20H,6-9,12H2,1H3,(H,31,32)/t20-/m0/s1
• InChIKey: AYXDGABCZKMDBA-FQEVSTJZSA-N
• XLogP: 4.51
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.92
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 41039925) is 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cc5c(cc4nc3Cl)OCCO5)C2)cc1.

What is the InChIKey of 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The InChIKey is AYXDGABCZKMDBA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-14-2-4-15(5-3-14)19-12-20(29(28-19)23(30)6-7-24(31)32)17-10-16-11-21-22(34-9-8-33-21)13-18(16)27-25(17)26/h2-5,10-11,13,20H,6-9,12H2,1H3,(H,31,32)/t20-/m0/s1.

What are the key properties of 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 479.92 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 41039925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).