1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C28H24ClN5O4 — CID 155636894

About 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 155636894) has the molecular formula C28H24ClN5O4 and a molecular weight of 529.98 g/mol. Its IUPAC name is 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155636894
• Molecular Formula: C28H24ClN5O4
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.15
• IUPAC Name: 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=O)C=C)CC3)cc2c1Nc1ccc(Cl)c(-c2cnco2)c1
• InChI: InChI=1S/C28H24ClN5O4/c1-4-27(35)34-9-7-18(8-10-34)38-25-12-20-22(13-24(25)36-3)32-14-23(30-2)28(20)33-17-5-6-21(29)19(11-17)26-15-31-16-37-26/h4-6,11-16,18H,1,7-10H2,3H3,(H,32,33)
• InChIKey: XXIHBSFWWUFNGB-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 94.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 155636894) is 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is [C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=O)C=C)CC3)cc2c1Nc1ccc(Cl)c(-c2cnco2)c1.

What is the InChIKey of 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is XXIHBSFWWUFNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O4/c1-4-27(35)34-9-7-18(8-10-34)38-25-12-20-22(13-24(25)36-3)32-14-23(30-2)28(20)33-17-5-6-21(29)19(11-17)26-15-31-16-37-26/h4-6,11-16,18H,1,7-10H2,3H3,(H,32,33).

What are the key properties of 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 529.98 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-chloro-3-(1,3-oxazol-5-yl)anilino]-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155636894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).