N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

C30H26ClN5O4 — CID 6900372

About N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 6900372) has the molecular formula C30H26ClN5O4 and a molecular weight of 556.02 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
• PubChem CID: 6900372
• Molecular Formula: C30H26ClN5O4
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3Cl)c3ccccc3n2)cc(OC)c1OC
• InChI: InChI=1S/C30H26ClN5O4/c1-18-23(29(31)36(35-18)20-10-6-5-7-11-20)17-32-34-30(37)22-16-25(33-24-13-9-8-12-21(22)24)19-14-26(38-2)28(40-4)27(15-19)39-3/h5-17H,1-4H3,(H,34,37)/b32-17+
• InChIKey: FMDBDFPOBMHRSU-VTNSRFBWSA-N
• XLogP: 5.84
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?

The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (CID 6900372) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.

What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?

The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is COc1cc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3Cl)c3ccccc3n2)cc(OC)c1OC.

What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?

The InChIKey is FMDBDFPOBMHRSU-VTNSRFBWSA-N. The full InChI is InChI=1S/C30H26ClN5O4/c1-18-23(29(31)36(35-18)20-10-6-5-7-11-20)17-32-34-30(37)22-16-25(33-24-13-9-8-12-21(22)24)19-14-26(38-2)28(40-4)27(15-19)39-3/h5-17H,1-4H3,(H,34,37)/b32-17+.

What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 556.02 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 6900372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).