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

C20H20N4O3 — CID 127030603

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate
SMILESNCC(=O)Oc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C20H20N4O3/c21-10-18(13-2-5-17(6-3-13)27-19(25)11-22)20(26)24-16-4-1-15-12-23-8-7-14(15)9-16/h1-9,12,18H,10-11,21-22H2,(H,24,26)
InChIKeyOGSCJKMJPCFQGQ-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.78
Rot. Bonds6

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

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate (PubChem CID 127030603) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate
PubChem CID127030603
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate
SMILESNCC(=O)Oc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C20H20N4O3/c21-10-18(13-2-5-17(6-3-13)27-19(25)11-22)20(26)24-16-4-1-15-12-23-8-7-14(15)9-16/h1-9,12,18H,10-11,21-22H2,(H,24,26)
InChIKeyOGSCJKMJPCFQGQ-UHFFFAOYSA-N
XLogP1.78
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-aminoacetate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate (CID 127030603) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate is NCC(=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-aminoacetate?
The InChIKey is OGSCJKMJPCFQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c21-10-18(13-2-5-17(6-3-13)27-19(25)11-22)20(26)24-16-4-1-15-12-23-8-7-14(15)9-16/h1-9,12,18H,10-11,21-22H2,(H,24,26).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2-aminoacetate has a molecular weight of 364.41 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-aminoacetate is sourced from PubChem (CID 127030603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).