3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride

C26H35ClN2O3 — CID 22175348

IUPAC3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2cc(OCc3ccccc3)ccc12.Cl
InChIInChI=1S/C26H34N2O3.ClH/c1-5-6-14-30-24-21-13-12-20(31-17-19-10-8-7-9-11-19)15-22(21)25(29)28(23(24)16-27)18-26(2,3)4;/h7-13,15H,5-6,14,16-18,27H2,1-4H3;1H
InChIKeyUZXRGKZHPUNELI-UHFFFAOYSA-N
MW459.03 g/mol
LogP5.69
Rot. Bonds9

About 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride

3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride (PubChem CID 22175348) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride
PubChem CID22175348
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2cc(OCc3ccccc3)ccc12.Cl
InChIInChI=1S/C26H34N2O3.ClH/c1-5-6-14-30-24-21-13-12-20(31-17-19-10-8-7-9-11-19)15-22(21)25(29)28(23(24)16-27)18-26(2,3)4;/h7-13,15H,5-6,14,16-18,27H2,1-4H3;1H
InChIKeyUZXRGKZHPUNELI-UHFFFAOYSA-N
XLogP5.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride?
The IUPAC name of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride (CID 22175348) is 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride is CCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2cc(OCc3ccccc3)ccc12.Cl.
What is the InChIKey of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride?
The InChIKey is UZXRGKZHPUNELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3.ClH/c1-5-6-14-30-24-21-13-12-20(31-17-19-10-8-7-9-11-19)15-22(21)25(29)28(23(24)16-27)18-26(2,3)4;/h7-13,15H,5-6,14,16-18,27H2,1-4H3;1H.
What are the key properties of 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride?
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride has a molecular weight of 459.03 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 22175348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).