[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate

C26H23N3O3 — CID 46938262

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C26H23N3O3/c27-16-24(26(31)29-22-9-6-21-17-28-13-12-20(21)15-22)19-7-10-23(11-8-19)32-25(30)14-18-4-2-1-3-5-18/h1-13,15,17,24H,14,16,27H2,(H,29,31)
InChIKeyJSXVWUGTNODSIF-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.06
Rot. Bonds7

About [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate (PubChem CID 46938262) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate
PubChem CID46938262
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C26H23N3O3/c27-16-24(26(31)29-22-9-6-21-17-28-13-12-20(21)15-22)19-7-10-23(11-8-19)32-25(30)14-18-4-2-1-3-5-18/h1-13,15,17,24H,14,16,27H2,(H,29,31)
InChIKeyJSXVWUGTNODSIF-UHFFFAOYSA-N
XLogP4.06
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate with MolForge

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Related Compounds

Tirbanibulin
CID 23635314
Netarsudil
CID 66599893
N-(pyridin-4-yl)-9H-xanthene-9-carboxamide
CID 659939
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
3-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylpropanamide
CID 70833218
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate
CID 127027582
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate
CID 127030603
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 49820218
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 59563696
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate
CID 59563724
4-(3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate
CID 59563729

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate (CID 46938262) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)Cc2ccccc2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate?
The InChIKey is JSXVWUGTNODSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c27-16-24(26(31)29-22-9-6-21-17-28-13-12-20(21)15-22)19-7-10-23(11-8-19)32-25(30)14-18-4-2-1-3-5-18/h1-13,15,17,24H,14,16,27H2,(H,29,31).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate has a molecular weight of 425.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-phenylacetate is sourced from PubChem (CID 46938262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).