methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

C26H28N2O5 — CID 59978639

About methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 59978639) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 59978639
• Molecular Formula: C26H28N2O5
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.20
• IUPAC Name: methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)[C@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1(C)C
• InChI: InChI=1S/C26H28N2O5/c1-16-13-18(20-7-5-6-8-21(20)27-16)15-33-19-11-9-17(10-12-19)14-26(24(30)32-4)22(23(29)28-31)25(26,2)3/h5-13,22,31H,14-15H2,1-4H3,(H,28,29)/t22?,26-/m0/s1
• InChIKey: DNHZMIKULXIGCG-XGCAABAXSA-N
• XLogP: 3.99
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (CID 59978639) is methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is COC(=O)[C@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1(C)C.

What is the InChIKey of methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The InChIKey is DNHZMIKULXIGCG-XGCAABAXSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16-13-18(20-7-5-6-8-21(20)27-16)15-33-19-11-9-17(10-12-19)14-26(24(30)32-4)22(23(29)28-31)25(26,2)3/h5-13,22,31H,14-15H2,1-4H3,(H,28,29)/t22?,26-/m0/s1.

What are the key properties of methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59978639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).