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

C27H25N3O3 — CID 127027582

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c28-16-25(27(32)30-24-11-10-23-17-29-13-12-22(23)15-24)21-8-6-20(7-9-21)18-33-26(31)14-19-4-2-1-3-5-19/h1-13,15,17,25H,14,16,18,28H2,(H,30,32)
InChIKeyRGYBBZMPUAYQFV-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.20
Rot. Bonds8

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

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate (PubChem CID 127027582) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate
PubChem CID127027582
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c28-16-25(27(32)30-24-11-10-23-17-29-13-12-22(23)15-24)21-8-6-20(7-9-21)18-33-26(31)14-19-4-2-1-3-5-19/h1-13,15,17,25H,14,16,18,28H2,(H,30,32)
InChIKeyRGYBBZMPUAYQFV-UHFFFAOYSA-N
XLogP4.20
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.20
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-phenylacetate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate (CID 127027582) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)Cc2ccccc2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate?
The InChIKey is RGYBBZMPUAYQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c28-16-25(27(32)30-24-11-10-23-17-29-13-12-22(23)15-24)21-8-6-20(7-9-21)18-33-26(31)14-19-4-2-1-3-5-19/h1-13,15,17,25H,14,16,18,28H2,(H,30,32).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate has a molecular weight of 439.52 g/mol, XLogP of 4.20, 8 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-phenylacetate is sourced from PubChem (CID 127027582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).