2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid

C21H30N2O5 — CID 22176362

IUPAC2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(OCC(=O)O)cc12
InChIInChI=1S/C21H30N2O5/c1-5-6-9-27-19-16-10-14(28-12-18(24)25)7-8-15(16)20(26)23(17(19)11-22)13-21(2,3)4/h7-8,10H,5-6,9,11-13,22H2,1-4H3,(H,24,25)
InChIKeyFBOPBYDKGLQTQV-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.15
Rot. Bonds9

About 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid

2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid (PubChem CID 22176362) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid
PubChem CID22176362
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(OCC(=O)O)cc12
InChIInChI=1S/C21H30N2O5/c1-5-6-9-27-19-16-10-14(28-12-18(24)25)7-8-15(16)20(26)23(17(19)11-22)13-21(2,3)4/h7-8,10H,5-6,9,11-13,22H2,1-4H3,(H,24,25)
InChIKeyFBOPBYDKGLQTQV-UHFFFAOYSA-N
XLogP3.15
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one;hydrochloride
CID 22175316
3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride
CID 22176373
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride
CID 22175348
(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
CID 22175264
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one
CID 22175737
[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69363736
[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69366742
[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 69363377
tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate
CID 91038498
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 86592068
[6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
CID 69364695
tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175967

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid?
The IUPAC name of 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid (CID 22176362) is 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid is CCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(OCC(=O)O)cc12.
What is the InChIKey of 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid?
The InChIKey is FBOPBYDKGLQTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-5-6-9-27-19-16-10-14(28-12-18(24)25)7-8-15(16)20(26)23(17(19)11-22)13-21(2,3)4/h7-8,10H,5-6,9,11-13,22H2,1-4H3,(H,24,25).
What are the key properties of 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid?
2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid has a molecular weight of 390.48 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid is sourced from PubChem (CID 22176362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).