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

C23H25N3O3 — CID 59563696

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)22(28)29-19-8-5-15(6-9-19)20(13-24)21(27)26-18-7-4-17-14-25-11-10-16(17)12-18/h4-12,14,20H,13,24H2,1-3H3,(H,26,27)
InChIKeySEKLLWQSHMXNOB-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.87
Rot. Bonds5

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

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 59563696) 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] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID59563696
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)22(28)29-19-8-5-15(6-9-19)20(13-24)21(27)26-18-7-4-17-14-25-11-10-16(17)12-18/h4-12,14,20H,13,24H2,1-3H3,(H,26,27)
InChIKeySEKLLWQSHMXNOB-UHFFFAOYSA-N
XLogP3.87
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate (CID 59563696) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is SEKLLWQSHMXNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2,3)22(28)29-19-8-5-15(6-9-19)20(13-24)21(27)26-18-7-4-17-14-25-11-10-16(17)12-18/h4-12,14,20H,13,24H2,1-3H3,(H,26,27).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 391.47 g/mol, XLogP of 3.87, 5 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 59563696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).