[1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone

C32H37N5O3 — CID 163264863

About [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone

[1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 163264863) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 163264863
• Molecular Formula: C32H37N5O3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.29
• IUPAC Name: [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: C=C/C=C(/c1ccc(OC)cc1)n1nc(C(=O)N2CCCc3cc(C(=O)N4CCN(C)CC4)ccc32)cc1CC
• InChI: InChI=1S/C32H37N5O3/c1-5-8-30(23-10-13-27(40-4)14-11-23)37-26(6-2)22-28(33-37)32(39)36-16-7-9-24-21-25(12-15-29(24)36)31(38)35-19-17-34(3)18-20-35/h5,8,10-15,21-22H,1,6-7,9,16-20H2,2-4H3/b30-8-
• InChIKey: ZJYVOIAPZZUTHG-ASLZBUMRSA-N
• XLogP: 4.51
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 163264863) is [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone is C=C/C=C(/c1ccc(OC)cc1)n1nc(C(=O)N2CCCc3cc(C(=O)N4CCN(C)CC4)ccc32)cc1CC.

What is the InChIKey of [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is ZJYVOIAPZZUTHG-ASLZBUMRSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-5-8-30(23-10-13-27(40-4)14-11-23)37-26(6-2)22-28(33-37)32(39)36-16-7-9-24-21-25(12-15-29(24)36)31(38)35-19-17-34(3)18-20-35/h5,8,10-15,21-22H,1,6-7,9,16-20H2,2-4H3/b30-8-.

What are the key properties of [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone?

[1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 539.68 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-ethyl-1-[(1Z)-1-(4-methoxyphenyl)buta-1,3-dienyl]pyrazole-3-carbonyl]-3,4-dihydro-2H-quinolin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 163264863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).