ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate

C26H32N2O4 — CID 70013463

IUPACethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H32N2O4/c1-6-31-25(30)26(4,5)32-19-12-13-20-21(14-19)23(18-10-8-7-9-11-18)22(15-27)28(24(20)29)16-17(2)3/h7-14,17H,6,15-16,27H2,1-5H3
InChIKeyZCOGXVDBBLEATH-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.50
Rot. Bonds8

About ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate

ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate (PubChem CID 70013463) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate
PubChem CID70013463
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nameethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H32N2O4/c1-6-31-25(30)26(4,5)32-19-12-13-20-21(14-19)23(18-10-8-7-9-11-18)22(15-27)28(24(20)29)16-17(2)3/h7-14,17H,6,15-16,27H2,1-5H3
InChIKeyZCOGXVDBBLEATH-UHFFFAOYSA-N
XLogP4.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
CID 22176017
2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
CID 22175932
3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride
CID 69363560
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
CID 22175369
3-(aminomethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid
CID 22176229
3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one
CID 22175799
3-(aminomethyl)-6-(1H-imidazol-2-yl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
CID 141056478
[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69363548
(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enoic acid
CID 22175491
methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate
CID 22175888
tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175477
(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
CID 22175730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate (CID 70013463) is ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1.
What is the InChIKey of ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate?
The InChIKey is ZCOGXVDBBLEATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-6-31-25(30)26(4,5)32-19-12-13-20-21(14-19)23(18-10-8-7-9-11-18)22(15-27)28(24(20)29)16-17(2)3/h7-14,17H,6,15-16,27H2,1-5H3.
What are the key properties of ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate?
ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate has a molecular weight of 436.55 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 70013463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).