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

C23H22N2O5 — CID 24800654

IUPACtrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(OCc3cc(C)nc4ccccc34)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C23H22N2O5/c1-14-10-15(18-8-3-4-9-20(18)24-14)13-30-17-7-5-6-16(11-17)23(22(27)29-2)12-19(23)21(26)25-28/h3-11,19,28H,12-13H2,1-2H3,(H,25,26)/t19-,23-/m0/s1
InChIKeyVQLUSPJMTIROIO-CVDCTZTESA-N
MW406.44 g/mol
LogP3.06
Rot. Bonds6

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

trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 24800654) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate
PubChem CID24800654
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nametrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(OCc3cc(C)nc4ccccc34)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C23H22N2O5/c1-14-10-15(18-8-3-4-9-20(18)24-14)13-30-17-7-5-6-16(11-17)23(22(27)29-2)12-19(23)21(26)25-28/h3-11,19,28H,12-13H2,1-2H3,(H,25,26)/t19-,23-/m0/s1
InChIKeyVQLUSPJMTIROIO-CVDCTZTESA-N
XLogP3.06
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate (CID 24800654) is trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate is COC(=O)[C@]1(c2cccc(OCc3cc(C)nc4ccccc34)c2)C[C@H]1C(=O)NO.
What is the InChIKey of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is VQLUSPJMTIROIO-CVDCTZTESA-N. The full InChI is InChI=1S/C23H22N2O5/c1-14-10-15(18-8-3-4-9-20(18)24-14)13-30-17-7-5-6-16(11-17)23(22(27)29-2)12-19(23)21(26)25-28/h3-11,19,28H,12-13H2,1-2H3,(H,25,26)/t19-,23-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 24800654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).