N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide

C25H22Cl2N4O5 — CID 134566477

About N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide

N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide (PubChem CID 134566477) has the molecular formula C25H22Cl2N4O5 and a molecular weight of 529.38 g/mol. Its IUPAC name is N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide.

Molecular Properties

• Compound Name: N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide
• PubChem CID: 134566477
• Molecular Formula: C25H22Cl2N4O5
• Molecular Weight: 529.38 g/mol
• Exact Mass: 528.10
• IUPAC Name: N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide
• SMILES: COc1cc2nccc(Oc3ncc(NC(=O)CC(=O)NC4C=C(Cl)C=CC4)cc3Cl)c2cc1OC
• InChI: InChI=1S/C25H22Cl2N4O5/c1-34-21-10-17-19(11-22(21)35-2)28-7-6-20(17)36-25-18(27)9-16(13-29-25)31-24(33)12-23(32)30-15-5-3-4-14(26)8-15/h3-4,6-11,13,15H,5,12H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: REHYGJPGQIMUEB-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide?

The IUPAC name of N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide (CID 134566477) is N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide.

What is the SMILES notation for N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide?

The canonical SMILES for N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide is COc1cc2nccc(Oc3ncc(NC(=O)CC(=O)NC4C=C(Cl)C=CC4)cc3Cl)c2cc1OC.

What is the InChIKey of N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide?

The InChIKey is REHYGJPGQIMUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O5/c1-34-21-10-17-19(11-22(21)35-2)28-7-6-20(17)36-25-18(27)9-16(13-29-25)31-24(33)12-23(32)30-15-5-3-4-14(26)8-15/h3-4,6-11,13,15H,5,12H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide?

N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide has a molecular weight of 529.38 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorocyclohexa-2,4-dien-1-yl)-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]propanediamide is sourced from PubChem (CID 134566477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).