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

C23H25N3O3 — CID 127027580

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C23H25N3O3/c1-15(2)23(28)29-14-16-3-5-17(6-4-16)21(12-24)22(27)26-20-8-7-19-13-25-10-9-18(19)11-20/h3-11,13,15,21H,12,14,24H2,1-2H3,(H,26,27)
InChIKeyZOVNGBKDKNONTD-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.62
Rot. Bonds7

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

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate (PubChem CID 127027580) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate
PubChem CID127027580
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C23H25N3O3/c1-15(2)23(28)29-14-16-3-5-17(6-4-16)21(12-24)22(27)26-20-8-7-19-13-25-10-9-18(19)11-20/h3-11,13,15,21H,12,14,24H2,1-2H3,(H,26,27)
InChIKeyZOVNGBKDKNONTD-UHFFFAOYSA-N
XLogP3.62
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.62
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 2-methylpropanoate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate (CID 127027580) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate?
The InChIKey is ZOVNGBKDKNONTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15(2)23(28)29-14-16-3-5-17(6-4-16)21(12-24)22(27)26-20-8-7-19-13-25-10-9-18(19)11-20/h3-11,13,15,21H,12,14,24H2,1-2H3,(H,26,27).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-methylpropanoate has a molecular weight of 391.47 g/mol, XLogP of 3.62, 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 2-methylpropanoate is sourced from PubChem (CID 127027580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).