[(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid

C27H28N4O7 — CID 146317343

About [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid

[(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid (PubChem CID 146317343) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid.

Molecular Properties

• Compound Name: [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid
• PubChem CID: 146317343
• Molecular Formula: C27H28N4O7
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid
• SMILES: COc1cc2nc(C)ccc2cc1-c1cc(C(C/C=C/CCC2(c3ccon3)OCCO2)NC(=O)O)no1
• InChI: InChI=1S/C27H28N4O7/c1-17-7-8-18-14-19(23(34-2)15-21(18)28-17)24-16-22(30-38-24)20(29-26(32)33)6-4-3-5-10-27(35-12-13-36-27)25-9-11-37-31-25/h3-4,7-9,11,14-16,20,29H,5-6,10,12-13H2,1-2H3,(H,32,33)/b4-3+
• InChIKey: GREVMCGADNOTJQ-ONEGZZNKSA-N
• XLogP: 5.13
• TPSA: 141.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid?

The IUPAC name of [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid (CID 146317343) is [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid.

What is the SMILES notation for [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid?

The canonical SMILES for [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid is COc1cc2nc(C)ccc2cc1-c1cc(C(C/C=C/CCC2(c3ccon3)OCCO2)NC(=O)O)no1.

What is the InChIKey of [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid?

The InChIKey is GREVMCGADNOTJQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H28N4O7/c1-17-7-8-18-14-19(23(34-2)15-21(18)28-17)24-16-22(30-38-24)20(29-26(32)33)6-4-3-5-10-27(35-12-13-36-27)25-9-11-37-31-25/h3-4,7-9,11,14-16,20,29H,5-6,10,12-13H2,1-2H3,(H,32,33)/b4-3+.

What are the key properties of [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid?

[(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid has a molecular weight of 520.54 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hex-3-enyl]carbamic acid is sourced from PubChem (CID 146317343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).