2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide

C29H32N4O4 — CID 123267920

About 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide

2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide (PubChem CID 123267920) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
• PubChem CID: 123267920
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
• SMILES: CCCC(NC(=O)C(C#N)=Cc1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1
• InChI: InChI=1S/C29H32N4O4/c1-2-4-26(21-8-11-25(12-9-21)37-18-15-33-13-16-36-17-14-33)32-29(35)23(20-30)19-24-10-7-22-5-3-6-27(34)28(22)31-24/h3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35)
• InChIKey: PQBOEHAVAAGTFI-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 107.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?

The IUPAC name of 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide (CID 123267920) is 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide.

What is the SMILES notation for 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?

The canonical SMILES for 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide is CCCC(NC(=O)C(C#N)=Cc1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1.

What is the InChIKey of 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?

The InChIKey is PQBOEHAVAAGTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-2-4-26(21-8-11-25(12-9-21)37-18-15-33-13-16-36-17-14-33)32-29(35)23(20-30)19-24-10-7-22-5-3-6-27(34)28(22)31-24/h3,5-12,19,26,34H,2,4,13-18H2,1H3,(H,32,35).

What are the key properties of 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide?

2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide has a molecular weight of 500.60 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide is sourced from PubChem (CID 123267920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).