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

C27H25N3O3 — CID 127027883

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIInChI=1S/C27H25N3O3/c1-17-3-10-24(18(2)13-17)27(32)33-23-8-5-19(6-9-23)25(15-28)26(31)30-22-7-4-21-16-29-12-11-20(21)14-22/h3-14,16,25H,15,28H2,1-2H3,(H,30,31)
InChIKeySMWHWYPFBGCKLZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.75
Rot. Bonds6

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

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate (PubChem CID 127027883) 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] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate
PubChem CID127027883
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChIInChI=1S/C27H25N3O3/c1-17-3-10-24(18(2)13-17)27(32)33-23-8-5-19(6-9-23)25(15-28)26(31)30-22-7-4-21-16-29-12-11-20(21)14-22/h3-14,16,25H,15,28H2,1-2H3,(H,30,31)
InChIKeySMWHWYPFBGCKLZ-UHFFFAOYSA-N
XLogP4.75
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.75
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] 2,4-dimethylbenzoate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate (CID 127027883) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate?
The InChIKey is SMWHWYPFBGCKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-17-3-10-24(18(2)13-17)27(32)33-23-8-5-19(6-9-23)25(15-28)26(31)30-22-7-4-21-16-29-12-11-20(21)14-22/h3-14,16,25H,15,28H2,1-2H3,(H,30,31).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate has a molecular weight of 439.52 g/mol, XLogP of 4.75, 6 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] 2,4-dimethylbenzoate is sourced from PubChem (CID 127027883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).