ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate

C23H27N3O5 — CID 28989461

IUPACethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCCOC(=O)C[C@H](CC(C)C)NC(=O)c1cc(COc2cccc3cnccc23)on1
InChIInChI=1S/C23H27N3O5/c1-4-29-22(27)11-17(10-15(2)3)25-23(28)20-12-18(31-26-20)14-30-21-7-5-6-16-13-24-9-8-19(16)21/h5-9,12-13,15,17H,4,10-11,14H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyJEFZAPDYQVPVIT-KRWDZBQOSA-N
MW425.49 g/mol
LogP3.90
Rot. Bonds10

About ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate

ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate (PubChem CID 28989461) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate
PubChem CID28989461
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Nameethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCCOC(=O)C[C@H](CC(C)C)NC(=O)c1cc(COc2cccc3cnccc23)on1
InChIInChI=1S/C23H27N3O5/c1-4-29-22(27)11-17(10-15(2)3)25-23(28)20-12-18(31-26-20)14-30-21-7-5-6-16-13-24-9-8-19(16)21/h5-9,12-13,15,17H,4,10-11,14H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyJEFZAPDYQVPVIT-KRWDZBQOSA-N
XLogP3.90
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate with MolForge

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide
CID 25461135
5-(isoquinolin-5-yloxymethyl)-N-(1-phenyl-2-pyrazol-1-ylethyl)-1,2-oxazole-3-carboxamide
CID 45202132
5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 56714182
N-[(2S)-butan-2-yl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 26405987
5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide
CID 28731346
5-[(2,6-dimethylphenoxy)methyl]-N-[(2S)-1-pyridin-3-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
CID 42291545
N-[(3R)-3-hydroxybutyl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 95189225
ethyl (3S)-3-[[5-[(2-chloro-4-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoate
CID 42216719
N-cyclopropyl-5-(isoquinolin-5-yloxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 25486572
(2S)-1-isoquinolin-5-yloxypropan-2-amine
CID 69075857
methyl 3-(isoquinolin-5-yloxymethyl)benzoate
CID 86198965
2-(isoquinolin-5-yloxymethyl)-N-[2-(3-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide
CID 42198455

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate?
The IUPAC name of ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate (CID 28989461) is ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate.
What is the SMILES notation for ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate?
The canonical SMILES for ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate is CCOC(=O)C[C@H](CC(C)C)NC(=O)c1cc(COc2cccc3cnccc23)on1.
What is the InChIKey of ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate?
The InChIKey is JEFZAPDYQVPVIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-4-29-22(27)11-17(10-15(2)3)25-23(28)20-12-18(31-26-20)14-30-21-7-5-6-16-13-24-9-8-19(16)21/h5-9,12-13,15,17H,4,10-11,14H2,1-3H3,(H,25,28)/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate?
ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate has a molecular weight of 425.49 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate is sourced from PubChem (CID 28989461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).