5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one

C170H189ClN12O14 — CID 159659712

IUPAC5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one
SMILESCC(C)c1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1.CC(C)c1ccc(N2Cc3cc(N)ccc3C2=O)cc1.CC(C)c1ccc(N2Cc3ccc(CN(C)C)cc3C2=O)cc1.CCCC(C)c1ccc(N2Cc3ccc(OC)cc3C2=O)cc1.CCN(CC)c1ccc2c(c1)C(=O)N(c1ccc(C(C)C)cc1)C2.CCc1ccc2c(c1)C(=O)N(c1ccc(C(C)C)cc1)C2.COCc1ccc2c(c1)C(=O)N(c1ccc(C(C)C)cc1)C2.COc1cc2c(cc1OC)C(=O)N(c1ccc(C(C)C)cc1)C2.COc1ccc2c(c1)CN(c1ccc(C(C)C)cc1)C2=O
InChIInChI=1S/C21H26N2O.C20H24N2O.C20H23NO2.C19H21NO3.C19H21NO2.C19H21NO.C18H19NO2.C17H16ClNO.C17H18N2O/c1-5-22(6-2)19-12-9-17-14-23(21(24)20(17)13-19)18-10-7-16(8-11-18)15(3)4;1-14(2)16-7-9-18(10-8-16)22-13-17-6-5-15(12-21(3)4)11-19(17)20(22)23;1-4-5-14(2)15-6-9-17(10-7-15)21-13-16-8-11-18(23-3)12-19(16)20(21)22;1-12(2)13-5-7-15(8-6-13)20-11-14-9-17(22-3)18(23-4)10-16(14)19(20)21;1-13(2)15-6-8-17(9-7-15)20-11-16-5-4-14(12-22-3)10-18(16)19(20)21;1-4-14-5-6-16-12-20(19(21)18(16)11-14)17-9-7-15(8-10-17)13(2)3;1-12(2)13-4-6-15(7-5-13)19-11-14-10-16(21-3)8-9-17(14)18(19)20;2*1-11(2)12-3-6-15(7-4-12)19-10-13-9-14(18)5-8-16(13)17(19)20/h7-13,15H,5-6,14H2,1-4H3;5-11,14H,12-13H2,1-4H3;6-12,14H,4-5,13H2,1-3H3;5-10,12H,11H2,1-4H3;4-10,13H,11-12H2,1-3H3;5-11,13H,4,12H2,1-3H3;4-10,12H,11H2,1-3H3;3-9,11H,10H2,1-2H3;3-9,11H,10,18H2,1-2H3
InChIKeyMSQIPHXEIYEHPG-UHFFFAOYSA-N
MW2659.90 g/mol
LogP38.40
Rot. Bonds32

About 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one

5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one (PubChem CID 159659712) has the molecular formula C170H189ClN12O14 and a molecular weight of 2659.90 g/mol. Its IUPAC name is 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one
PubChem CID159659712
Molecular FormulaC170H189ClN12O14
Molecular Weight2659.90 g/mol
Exact Mass2657.41
IUPAC Name5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one
SMILESCC(C)c1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1.CC(C)c1ccc(N2Cc3cc(N)ccc3C2=O)cc1.CC(C)c1ccc(N2Cc3ccc(CN(C)C)cc3C2=O)cc1.CCCC(C)c1ccc(N2Cc3ccc(OC)cc3C2=O)cc1.CCN(CC)c1ccc2c(c1)C(=O)N(c1ccc(C(C)C)cc1)C2.CCc1ccc2c(c1)C(=O)N(c1ccc(C(C)C)cc1)C2.COCc1ccc2c(c1)C(=O)N(c1ccc(C(C)C)cc1)C2.COc1cc2c(cc1OC)C(=O)N(c1ccc(C(C)C)cc1)C2.COc1ccc2c(c1)CN(c1ccc(C(C)C)cc1)C2=O
InChIInChI=1S/C21H26N2O.C20H24N2O.C20H23NO2.C19H21NO3.C19H21NO2.C19H21NO.C18H19NO2.C17H16ClNO.C17H18N2O/c1-5-22(6-2)19-12-9-17-14-23(21(24)20(17)13-19)18-10-7-16(8-11-18)15(3)4;1-14(2)16-7-9-18(10-8-16)22-13-17-6-5-15(12-21(3)4)11-19(17)20(22)23;1-4-5-14(2)15-6-9-17(10-7-15)21-13-16-8-11-18(23-3)12-19(16)20(21)22;1-12(2)13-5-7-15(8-6-13)20-11-14-9-17(22-3)18(23-4)10-16(14)19(20)21;1-13(2)15-6-8-17(9-7-15)20-11-16-5-4-14(12-22-3)10-18(16)19(20)21;1-4-14-5-6-16-12-20(19(21)18(16)11-14)17-9-7-15(8-10-17)13(2)3;1-12(2)13-4-6-15(7-5-13)19-11-14-10-16(21-3)8-9-17(14)18(19)20;2*1-11(2)12-3-6-15(7-4-12)19-10-13-9-14(18)5-8-16(13)17(19)20/h7-13,15H,5-6,14H2,1-4H3;5-11,14H,12-13H2,1-4H3;6-12,14H,4-5,13H2,1-3H3;5-10,12H,11H2,1-4H3;4-10,13H,11-12H2,1-3H3;5-11,13H,4,12H2,1-3H3;4-10,12H,11H2,1-3H3;3-9,11H,10H2,1-2H3;3-9,11H,10,18H2,1-2H3
InChIKeyMSQIPHXEIYEHPG-UHFFFAOYSA-N
XLogP38.40
TPSA261.44 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002659.90
LogP ≤ 538.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one?
The IUPAC name of 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one (CID 159659712) is 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one is CC(C)c1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1.CC(C)c1ccc(N2Cc3cc(N)ccc3C2=O)cc1.CC(C)c1ccc(N2Cc3ccc(CN(C)C)cc3C2=O)cc1.CCCC(C)c1ccc(N2Cc3ccc(OC)cc3C2=O)cc1.CCN(CC)c1ccc2c(c1)C(=O)N(c1ccc(C(C)C)cc1)C2.CCc1ccc2c(c1)C(=O)N(c1ccc(C(C)C)cc1)C2.COCc1ccc2c(c1)C(=O)N(c1ccc(C(C)C)cc1)C2.COc1cc2c(cc1OC)C(=O)N(c1ccc(C(C)C)cc1)C2.COc1ccc2c(c1)CN(c1ccc(C(C)C)cc1)C2=O.
What is the InChIKey of 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one?
The InChIKey is MSQIPHXEIYEHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O.C20H24N2O.C20H23NO2.C19H21NO3.C19H21NO2.C19H21NO.C18H19NO2.C17H16ClNO.C17H18N2O/c1-5-22(6-2)19-12-9-17-14-23(21(24)20(17)13-19)18-10-7-16(8-11-18)15(3)4;1-14(2)16-7-9-18(10-8-16)22-13-17-6-5-15(12-21(3)4)11-19(17)20(22)23;1-4-5-14(2)15-6-9-17(10-7-15)21-13-16-8-11-18(23-3)12-19(16)20(21)22;1-12(2)13-5-7-15(8-6-13)20-11-14-9-17(22-3)18(23-4)10-16(14)19(20)21;1-13(2)15-6-8-17(9-7-15)20-11-16-5-4-14(12-22-3)10-18(16)19(20)21;1-4-14-5-6-16-12-20(19(21)18(16)11-14)17-9-7-15(8-10-17)13(2)3;1-12(2)13-4-6-15(7-5-13)19-11-14-10-16(21-3)8-9-17(14)18(19)20;2*1-11(2)12-3-6-15(7-4-12)19-10-13-9-14(18)5-8-16(13)17(19)20/h7-13,15H,5-6,14H2,1-4H3;5-11,14H,12-13H2,1-4H3;6-12,14H,4-5,13H2,1-3H3;5-10,12H,11H2,1-4H3;4-10,13H,11-12H2,1-3H3;5-11,13H,4,12H2,1-3H3;4-10,12H,11H2,1-3H3;3-9,11H,10H2,1-2H3;3-9,11H,10,18H2,1-2H3.
What are the key properties of 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one?
5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one has a molecular weight of 2659.90 g/mol, XLogP of 38.40, 32 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5-chloro-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(diethylamino)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;5,6-dimethoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-[(dimethylamino)methyl]-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-ethyl-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-(methoxymethyl)-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one;6-methoxy-2-(4-pentan-2-ylphenyl)-3H-isoindol-1-one;5-methoxy-2-(4-propan-2-ylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 159659712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).