1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one

C21H16ClN3O2 — CID 160515432

IUPAC1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one
SMILESNCC1=NCC(=O)c2ccc(-c3cncc(Oc4cccc(Cl)c4)c3)cc21
InChIInChI=1S/C21H16ClN3O2/c22-15-2-1-3-16(8-15)27-17-6-14(10-24-11-17)13-4-5-18-19(7-13)20(9-23)25-12-21(18)26/h1-8,10-11H,9,12,23H2
InChIKeyUBLRYFYNASSYFX-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.14
Rot. Bonds4

About 1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one

1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one (PubChem CID 160515432) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one
PubChem CID160515432
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one
SMILESNCC1=NCC(=O)c2ccc(-c3cncc(Oc4cccc(Cl)c4)c3)cc21
InChIInChI=1S/C21H16ClN3O2/c22-15-2-1-3-16(8-15)27-17-6-14(10-24-11-17)13-4-5-18-19(7-13)20(9-23)25-12-21(18)26/h1-8,10-11H,9,12,23H2
InChIKeyUBLRYFYNASSYFX-UHFFFAOYSA-N
XLogP4.14
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one
CID 157217123
1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one
CID 158185494
1-(aminomethyl)-7-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one
CID 161233532
1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one
CID 159571018
1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one
CID 161021173
[5-(3-ethoxyphenoxy)-3-pyridinyl]methanamine
CID 113469599
3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine
CID 115055461
1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 160742066
[5-chloro-6-(3-chlorophenoxy)-3-pyridinyl]methanamine
CID 62321461
1-(aminomethyl)-7-[5-[(3-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-[5-[(4-chlorophenyl)methoxy]-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one;1-(aminomethyl)-7-cyclopentyl-3H-isoquinolin-4-one;1-(aminomethyl)-7-(5-ethynyl-3-pyridinyl)-3H-isoquinolin-4-one;2-[[4-[1-(aminomethyl)-4-oxo-3H-isoquinolin-7-yl]-1-methylpyrazol-5-yl]oxymethyl]benzonitrile;6-[5-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]-4-ethyl-2H-phthalazin-1-one
CID 159772050
1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 159585260
2-[3-(3-chlorophenoxy)phenyl]ethanamine
CID 63943128

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one?
The IUPAC name of 1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one (CID 160515432) is 1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one is NCC1=NCC(=O)c2ccc(-c3cncc(Oc4cccc(Cl)c4)c3)cc21.
What is the InChIKey of 1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one?
The InChIKey is UBLRYFYNASSYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-15-2-1-3-16(8-15)27-17-6-14(10-24-11-17)13-4-5-18-19(7-13)20(9-23)25-12-21(18)26/h1-8,10-11H,9,12,23H2.
What are the key properties of 1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one?
1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one has a molecular weight of 377.83 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-[5-(3-chlorophenoxy)-3-pyridinyl]-3H-isoquinolin-4-one is sourced from PubChem (CID 160515432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).