tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid

C30H31N3O4 — CID 173056954

About tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 173056954) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid
• PubChem CID: 173056954
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)C(=O)C(=NO)CC4)cc2)CCC1
• InChI: InChI=1S/C30H31N3O4/c1-29(2,3)33(28(35)36)30(16-7-17-30)21-12-10-20(11-13-21)26-22(19-8-5-4-6-9-19)18-23-24(31-26)14-15-25(32-37)27(23)34/h4-6,8-13,18,37H,7,14-17H2,1-3H3,(H,35,36)
• InChIKey: WXGWGCLZUWTDIA-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 103.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid?

The IUPAC name of tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid (CID 173056954) is tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)C(=O)C(=NO)CC4)cc2)CCC1.

What is the InChIKey of tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid?

The InChIKey is WXGWGCLZUWTDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-29(2,3)33(28(35)36)30(16-7-17-30)21-12-10-20(11-13-21)26-22(19-8-5-4-6-9-19)18-23-24(31-26)14-15-25(32-37)27(23)34/h4-6,8-13,18,37H,7,14-17H2,1-3H3,(H,35,36).

What are the key properties of tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid?

tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 497.60 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[4-(6-hydroxyimino-5-oxo-3-phenyl-7,8-dihydroquinolin-2-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 173056954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).