N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide

C28H24ClN3O3 — CID 162385389

IUPACN-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide
SMILESC#Cc1cccc(Oc2cnc3ccccc3c2C(=O)N[C@@H](CON)Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C28H24ClN3O3/c1-3-19-7-6-8-22(14-19)35-26-16-31-25-10-5-4-9-23(25)27(26)28(33)32-21(17-34-30)15-20-12-11-18(2)13-24(20)29/h1,4-14,16,21H,15,17,30H2,2H3,(H,32,33)/t21-/m1/s1
InChIKeyBKFUXXLYLJMVJJ-OAQYLSRUSA-N
MW485.97 g/mol
LogP5.20
Rot. Bonds8

About N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide

N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide (PubChem CID 162385389) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide
PubChem CID162385389
Molecular FormulaC28H24ClN3O3
Molecular Weight485.97 g/mol
Exact Mass485.15
IUPAC NameN-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide
SMILESC#Cc1cccc(Oc2cnc3ccccc3c2C(=O)N[C@@H](CON)Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C28H24ClN3O3/c1-3-19-7-6-8-22(14-19)35-26-16-31-25-10-5-4-9-23(25)27(26)28(33)32-21(17-34-30)15-20-12-11-18(2)13-24(20)29/h1,4-14,16,21H,15,17,30H2,2H3,(H,32,33)/t21-/m1/s1
InChIKeyBKFUXXLYLJMVJJ-OAQYLSRUSA-N
XLogP5.20
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide?
The IUPAC name of N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide (CID 162385389) is N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide is C#Cc1cccc(Oc2cnc3ccccc3c2C(=O)N[C@@H](CON)Cc2ccc(C)cc2Cl)c1.
What is the InChIKey of N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide?
The InChIKey is BKFUXXLYLJMVJJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c1-3-19-7-6-8-22(14-19)35-26-16-31-25-10-5-4-9-23(25)27(26)28(33)32-21(17-34-30)15-20-12-11-18(2)13-24(20)29/h1,4-14,16,21H,15,17,30H2,2H3,(H,32,33)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide?
N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide has a molecular weight of 485.97 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide is sourced from PubChem (CID 162385389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).