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

C26H23N3O3 — CID 59563724

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H23N3O3/c27-15-24(25(30)29-23-11-10-22-16-28-13-12-21(22)14-23)19-8-6-18(7-9-19)17-32-26(31)20-4-2-1-3-5-20/h1-14,16,24H,15,17,27H2,(H,29,30)
InChIKeyRFOYLHJUGAYDMK-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.27
Rot. Bonds7

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

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate (PubChem CID 59563724) 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]methyl benzoate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate
PubChem CID59563724
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H23N3O3/c27-15-24(25(30)29-23-11-10-22-16-28-13-12-21(22)14-23)19-8-6-18(7-9-19)17-32-26(31)20-4-2-1-3-5-20/h1-14,16,24H,15,17,27H2,(H,29,30)
InChIKeyRFOYLHJUGAYDMK-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate (CID 59563724) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate?
The InChIKey is RFOYLHJUGAYDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c27-15-24(25(30)29-23-11-10-22-16-28-13-12-21(22)14-23)19-8-6-18(7-9-19)17-32-26(31)20-4-2-1-3-5-20/h1-14,16,24H,15,17,27H2,(H,29,30).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate has a molecular weight of 425.49 g/mol, XLogP of 4.27, 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]methyl benzoate is sourced from PubChem (CID 59563724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).