[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate

C29H28N2O3 — CID 147361445

IUPAC[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2ccc(C(CN)C(=O)Cc3ccc4cnccc4c3)cc2)c1
InChIInChI=1S/C29H28N2O3/c1-19-11-20(2)13-26(12-19)29(33)34-18-21-3-6-23(7-4-21)27(16-30)28(32)15-22-5-8-25-17-31-10-9-24(25)14-22/h3-14,17,27H,15-16,18,30H2,1-2H3
InChIKeyDHIRSRZMMAQYCR-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.06
Rot. Bonds8

About [4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate

[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate (PubChem CID 147361445) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is [4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
PubChem CID147361445
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2ccc(C(CN)C(=O)Cc3ccc4cnccc4c3)cc2)c1
InChIInChI=1S/C29H28N2O3/c1-19-11-20(2)13-26(12-19)29(33)34-18-21-3-6-23(7-4-21)27(16-30)28(32)15-22-5-8-25-17-31-10-9-24(25)14-22/h3-14,17,27H,15-16,18,30H2,1-2H3
InChIKeyDHIRSRZMMAQYCR-UHFFFAOYSA-N
XLogP5.06
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate?
The IUPAC name of [4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate (CID 147361445) is [4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate.
What is the SMILES notation for [4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate?
The canonical SMILES for [4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCc2ccc(C(CN)C(=O)Cc3ccc4cnccc4c3)cc2)c1.
What is the InChIKey of [4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate?
The InChIKey is DHIRSRZMMAQYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-19-11-20(2)13-26(12-19)29(33)34-18-21-3-6-23(7-4-21)27(16-30)28(32)15-22-5-8-25-17-31-10-9-24(25)14-22/h3-14,17,27H,15-16,18,30H2,1-2H3.
What are the key properties of [4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate?
[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate has a molecular weight of 452.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate is sourced from PubChem (CID 147361445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).