1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one

C128H129N19O11 — CID 159036550

IUPAC1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one
SMILESCCN(CC)c1ccc(C2=NCC(=O)c3ccccc32)c(N)c1.CCN(CC)c1ccc(C2=NCC(=O)c3ccccc32)cc1.CCN(CC)c1ccc(C2=NCC(=O)c3ccccc32)cc1[N+](=O)[O-].CN(C)c1ccc(C2=NCC(=O)c3ccccc32)cc1.CN(C)c1ccc(C2=NCC(=O)c3ccccc32)cc1N.CN(C)c1ccc(C2=NCC(=O)c3ccccc32)cc1[N+](=O)[O-].Nc1cc(C2=NCC(=O)c3ccccc32)ccc1N1CCCCC1
InChIInChI=1S/C20H21N3O.C19H19N3O3.C19H21N3O.C19H20N2O.C17H15N3O3.C17H17N3O.C17H16N2O/c21-17-12-14(8-9-18(17)23-10-4-1-5-11-23)20-16-7-3-2-6-15(16)19(24)13-22-20;1-3-21(4-2)16-10-9-13(11-17(16)22(24)25)19-15-8-6-5-7-14(15)18(23)12-20-19;1-3-22(4-2)13-9-10-16(17(20)11-13)19-15-8-6-5-7-14(15)18(23)12-21-19;1-3-21(4-2)15-11-9-14(10-12-15)19-17-8-6-5-7-16(17)18(22)13-20-19;1-19(2)14-8-7-11(9-15(14)20(22)23)17-13-6-4-3-5-12(13)16(21)10-18-17;1-20(2)15-8-7-11(9-14(15)18)17-13-6-4-3-5-12(13)16(21)10-19-17;1-19(2)13-9-7-12(8-10-13)17-15-6-4-3-5-14(15)16(20)11-18-17/h2-3,6-9,12H,1,4-5,10-11,13,21H2;5-11H,3-4,12H2,1-2H3;5-11H,3-4,12,20H2,1-2H3;5-12H,3-4,13H2,1-2H3;3-9H,10H2,1-2H3;3-9H,10,18H2,1-2H3;3-10H,11H2,1-2H3
InChIKeyJVNIQCFDZZXBGT-UHFFFAOYSA-N
MW2109.56 g/mol
LogP21.33
Rot. Bonds22

About 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one

1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one (PubChem CID 159036550) has the molecular formula C128H129N19O11 and a molecular weight of 2109.56 g/mol. Its IUPAC name is 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one
PubChem CID159036550
Molecular FormulaC128H129N19O11
Molecular Weight2109.56 g/mol
Exact Mass2108.01
IUPAC Name1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one
SMILESCCN(CC)c1ccc(C2=NCC(=O)c3ccccc32)c(N)c1.CCN(CC)c1ccc(C2=NCC(=O)c3ccccc32)cc1.CCN(CC)c1ccc(C2=NCC(=O)c3ccccc32)cc1[N+](=O)[O-].CN(C)c1ccc(C2=NCC(=O)c3ccccc32)cc1.CN(C)c1ccc(C2=NCC(=O)c3ccccc32)cc1N.CN(C)c1ccc(C2=NCC(=O)c3ccccc32)cc1[N+](=O)[O-].Nc1cc(C2=NCC(=O)c3ccccc32)ccc1N1CCCCC1
InChIInChI=1S/C20H21N3O.C19H19N3O3.C19H21N3O.C19H20N2O.C17H15N3O3.C17H17N3O.C17H16N2O/c21-17-12-14(8-9-18(17)23-10-4-1-5-11-23)20-16-7-3-2-6-15(16)19(24)13-22-20;1-3-21(4-2)16-10-9-13(11-17(16)22(24)25)19-15-8-6-5-7-14(15)18(23)12-20-19;1-3-22(4-2)13-9-10-16(17(20)11-13)19-15-8-6-5-7-14(15)18(23)12-21-19;1-3-21(4-2)15-11-9-14(10-12-15)19-17-8-6-5-7-16(17)18(22)13-20-19;1-19(2)14-8-7-11(9-15(14)20(22)23)17-13-6-4-3-5-12(13)16(21)10-18-17;1-20(2)15-8-7-11(9-14(15)18)17-13-6-4-3-5-12(13)16(21)10-19-17;1-19(2)13-9-7-12(8-10-13)17-15-6-4-3-5-14(15)16(20)11-18-17/h2-3,6-9,12H,1,4-5,10-11,13,21H2;5-11H,3-4,12H2,1-2H3;5-11H,3-4,12,20H2,1-2H3;5-12H,3-4,13H2,1-2H3;3-9H,10H2,1-2H3;3-9H,10,18H2,1-2H3;3-10H,11H2,1-2H3
InChIKeyJVNIQCFDZZXBGT-UHFFFAOYSA-N
XLogP21.33
TPSA393.03 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002109.56
LogP ≤ 521.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one with MolForge

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Related Compounds

1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one
CID 123241361
N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide
CID 123603266
N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline
CID 59130255
N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 123730087
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-[4-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]phenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;ethane;1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one;1-(4-morpholin-4-yl-3-nitrophenyl)-3H-isoquinolin-4-one;1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3H-isoquinolin-4-one
CID 159468452
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
2-methyl-4-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]phthalazin-1-one
CID 2946311
(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247680

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one?
The IUPAC name of 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one (CID 159036550) is 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one is CCN(CC)c1ccc(C2=NCC(=O)c3ccccc32)c(N)c1.CCN(CC)c1ccc(C2=NCC(=O)c3ccccc32)cc1.CCN(CC)c1ccc(C2=NCC(=O)c3ccccc32)cc1[N+](=O)[O-].CN(C)c1ccc(C2=NCC(=O)c3ccccc32)cc1.CN(C)c1ccc(C2=NCC(=O)c3ccccc32)cc1N.CN(C)c1ccc(C2=NCC(=O)c3ccccc32)cc1[N+](=O)[O-].Nc1cc(C2=NCC(=O)c3ccccc32)ccc1N1CCCCC1.
What is the InChIKey of 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one?
The InChIKey is JVNIQCFDZZXBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.C19H19N3O3.C19H21N3O.C19H20N2O.C17H15N3O3.C17H17N3O.C17H16N2O/c21-17-12-14(8-9-18(17)23-10-4-1-5-11-23)20-16-7-3-2-6-15(16)19(24)13-22-20;1-3-21(4-2)16-10-9-13(11-17(16)22(24)25)19-15-8-6-5-7-14(15)18(23)12-20-19;1-3-22(4-2)13-9-10-16(17(20)11-13)19-15-8-6-5-7-14(15)18(23)12-21-19;1-3-21(4-2)15-11-9-14(10-12-15)19-17-8-6-5-7-16(17)18(22)13-20-19;1-19(2)14-8-7-11(9-15(14)20(22)23)17-13-6-4-3-5-12(13)16(21)10-18-17;1-20(2)15-8-7-11(9-14(15)18)17-13-6-4-3-5-12(13)16(21)10-19-17;1-19(2)13-9-7-12(8-10-13)17-15-6-4-3-5-14(15)16(20)11-18-17/h2-3,6-9,12H,1,4-5,10-11,13,21H2;5-11H,3-4,12H2,1-2H3;5-11H,3-4,12,20H2,1-2H3;5-12H,3-4,13H2,1-2H3;3-9H,10H2,1-2H3;3-9H,10,18H2,1-2H3;3-10H,11H2,1-2H3.
What are the key properties of 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one?
1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one has a molecular weight of 2109.56 g/mol, XLogP of 21.33, 22 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[3-amino-4-(dimethylamino)phenyl]-3H-isoquinolin-4-one;1-(3-amino-4-piperidin-1-ylphenyl)-3H-isoquinolin-4-one;1-[4-(diethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(diethylamino)phenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)-3-nitrophenyl]-3H-isoquinolin-4-one;1-[4-(dimethylamino)phenyl]-3H-isoquinolin-4-one is sourced from PubChem (CID 159036550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).