3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one

C21H23ClN2O — CID 22175474

IUPAC3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one
SMILESCC(C)(C)Cn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H23ClN2O/c1-21(2,3)13-24-18(12-23)19(14-7-5-4-6-8-14)17-11-15(22)9-10-16(17)20(24)25/h4-11H,12-13,23H2,1-3H3
InChIKeyNSYTZQQJJMAJAT-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.83
Rot. Bonds3

About 3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one

3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one (PubChem CID 22175474) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one
PubChem CID22175474
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one
SMILESCC(C)(C)Cn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H23ClN2O/c1-21(2,3)13-24-18(12-23)19(14-7-5-4-6-8-14)17-11-15(22)9-10-16(17)20(24)25/h4-11H,12-13,23H2,1-3H3
InChIKeyNSYTZQQJJMAJAT-UHFFFAOYSA-N
XLogP4.83
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Bibx-79
CID 501396
Jnj-63533054
CID 2548547
N-[(4-chlorophenyl)methyl]-4-ethylbenzamide
CID 2097068
1-Benzyl-4-(3-chlorobenzoyl)piperazine
CID 720140
1(2H)-Phthalazinone, 4-(p-chlorobenzyl)-2-(2-(dimethylamino)ethyl)-, hydrochloride
CID 203096
N-(1-(4-chlorophenyl)-3-(dimethylamino)propyl)-4-phenylbenzamide
CID 11663047
Calhex 231
CID 11849514
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
Benzamide derivative 11
CID 41306362
Dipeptidyl nitrile inhibitor, 9
CID 44224119
Dipeptidyl nitrile inhibitor, 11
CID 44224121
Dipeptidyl nitrile inhibitor, 12
CID 44224122

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one (CID 22175474) is 3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one is CC(C)(C)Cn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one?
The InChIKey is NSYTZQQJJMAJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-21(2,3)13-24-18(12-23)19(14-7-5-4-6-8-14)17-11-15(22)9-10-16(17)20(24)25/h4-11H,12-13,23H2,1-3H3.
What are the key properties of 3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one?
3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one has a molecular weight of 354.88 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-chloro-2-(2,2-dimethylpropyl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 22175474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).