3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride

C21H27Cl2N3O — CID 22176334

IUPAC3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(CN)ccc2c1=O.Cl.Cl
InChIInChI=1S/C21H25N3O.2ClH/c1-14(2)13-24-19(12-23)20(16-6-4-3-5-7-16)18-10-15(11-22)8-9-17(18)21(24)25;;/h3-10,14H,11-13,22-23H2,1-2H3;2*1H
InChIKeyODTBLITYPQIBDZ-UHFFFAOYSA-N
MW408.37 g/mol
LogP4.09
Rot. Bonds5

About 3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride

3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride (PubChem CID 22176334) has the molecular formula C21H27Cl2N3O and a molecular weight of 408.37 g/mol. Its IUPAC name is 3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride.

Molecular Properties

Compound Name3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
PubChem CID22176334
Molecular FormulaC21H27Cl2N3O
Molecular Weight408.37 g/mol
Exact Mass407.15
IUPAC Name3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(CN)ccc2c1=O.Cl.Cl
InChIInChI=1S/C21H25N3O.2ClH/c1-14(2)13-24-19(12-23)20(16-6-4-3-5-7-16)18-10-15(11-22)8-9-17(18)21(24)25;;/h3-10,14H,11-13,22-23H2,1-2H3;2*1H
InChIKeyODTBLITYPQIBDZ-UHFFFAOYSA-N
XLogP4.09
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride?
The IUPAC name of 3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride (CID 22176334) is 3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride.
What is the SMILES notation for 3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride?
The canonical SMILES for 3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(CN)ccc2c1=O.Cl.Cl.
What is the InChIKey of 3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride?
The InChIKey is ODTBLITYPQIBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.2ClH/c1-14(2)13-24-19(12-23)20(16-6-4-3-5-7-16)18-10-15(11-22)8-9-17(18)21(24)25;;/h3-10,14H,11-13,22-23H2,1-2H3;2*1H.
What are the key properties of 3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride?
3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride has a molecular weight of 408.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride is sourced from PubChem (CID 22176334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).