[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol

C179H242N14O21S3 — CID 161346224

IUPAC[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol
SMILESC=C(c1cccc2c1CN(C(C)(C)CCc1ccc(CO)c(CO)c1)C2)N1CCNCC1.C=C(c1cccc2c1CN(C(C)(C)CCc1ccc(CO)cc1)C2)N1CCNCC1.C=C(c1cccc2c1CN(C(C)(C)CCc1cccc(CO)c1)C2)N1CCNCC1.CC(=O)Oc1ccc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)cc1OC(C)(C)C.CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O.COc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1OC(C)(C)C.COc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCOCC4)c3C2)ccc1O
InChIInChI=1S/C27H37N3O2.2C26H35N3O.C26H35NO5S.C25H32N2O4.C25H35NO4S.C24H33NO4S/c1-20(29-13-11-28-12-14-29)25-6-4-5-22-16-30(17-26(22)25)27(2,3)10-9-21-7-8-23(18-31)24(15-21)19-32;1-20(28-14-12-27-13-15-28)24-9-5-8-23-17-29(18-25(23)24)26(2,3)11-10-21-6-4-7-22(16-21)19-30;1-20(28-15-13-27-14-16-28)24-6-4-5-23-17-29(18-25(23)24)26(2,3)12-11-21-7-9-22(19-30)10-8-21;1-18(28)31-23-11-8-19(14-24(23)32-25(2,3)4)12-13-26(5,6)27-16-20-9-10-22(33(7,29)30)15-21(20)17-27;1-25(2,10-9-18-7-8-22(28)23(15-18)30-3)27-16-19-5-4-6-20(21(19)17-27)24(29)26-11-13-31-14-12-26;1-24(2,3)30-22-11-8-18(14-23(22)29-6)12-13-25(4,5)26-16-19-9-10-21(31(7,27)28)15-20(19)17-26;1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h4-8,15,28,31-32H,1,9-14,16-19H2,2-3H3;4-9,16,27,30H,1,10-15,17-19H2,2-3H3;4-10,27,30H,1,11-19H2,2-3H3;8-11,14-15H,12-13,16-17H2,1-7H3;4-8,15,28H,9-14,16-17H2,1-3H3;8-11,14-15H,12-13,16-17H2,1-7H3;7-10,13-14,26H,11-12,15-16H2,1-6H3
InChIKeyVNIDGPKVAWMLHP-UHFFFAOYSA-N
MW3022.18 g/mol
LogP29.06
Rot. Bonds48

About [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol

[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol (PubChem CID 161346224) has the molecular formula C179H242N14O21S3 and a molecular weight of 3022.18 g/mol. Its IUPAC name is [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol
PubChem CID161346224
Molecular FormulaC179H242N14O21S3
Molecular Weight3022.18 g/mol
Exact Mass3019.75
IUPAC Name[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol
SMILESC=C(c1cccc2c1CN(C(C)(C)CCc1ccc(CO)c(CO)c1)C2)N1CCNCC1.C=C(c1cccc2c1CN(C(C)(C)CCc1ccc(CO)cc1)C2)N1CCNCC1.C=C(c1cccc2c1CN(C(C)(C)CCc1cccc(CO)c1)C2)N1CCNCC1.CC(=O)Oc1ccc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)cc1OC(C)(C)C.CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O.COc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1OC(C)(C)C.COc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCOCC4)c3C2)ccc1O
InChIInChI=1S/C27H37N3O2.2C26H35N3O.C26H35NO5S.C25H32N2O4.C25H35NO4S.C24H33NO4S/c1-20(29-13-11-28-12-14-29)25-6-4-5-22-16-30(17-26(22)25)27(2,3)10-9-21-7-8-23(18-31)24(15-21)19-32;1-20(28-14-12-27-13-15-28)24-9-5-8-23-17-29(18-25(23)24)26(2,3)11-10-21-6-4-7-22(16-21)19-30;1-20(28-15-13-27-14-16-28)24-6-4-5-23-17-29(18-25(23)24)26(2,3)12-11-21-7-9-22(19-30)10-8-21;1-18(28)31-23-11-8-19(14-24(23)32-25(2,3)4)12-13-26(5,6)27-16-20-9-10-22(33(7,29)30)15-21(20)17-27;1-25(2,10-9-18-7-8-22(28)23(15-18)30-3)27-16-19-5-4-6-20(21(19)17-27)24(29)26-11-13-31-14-12-26;1-24(2,3)30-22-11-8-18(14-23(22)29-6)12-13-25(4,5)26-16-19-9-10-21(31(7,27)28)15-20(19)17-26;1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h4-8,15,28,31-32H,1,9-14,16-19H2,2-3H3;4-9,16,27,30H,1,10-15,17-19H2,2-3H3;4-10,27,30H,1,11-19H2,2-3H3;8-11,14-15H,12-13,16-17H2,1-7H3;4-8,15,28H,9-14,16-17H2,1-3H3;8-11,14-15H,12-13,16-17H2,1-7H3;7-10,13-14,26H,11-12,15-16H2,1-6H3
InChIKeyVNIDGPKVAWMLHP-UHFFFAOYSA-N
XLogP29.06
TPSA394.28 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds48
Heavy Atoms217
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003022.18
LogP ≤ 529.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol?
The IUPAC name of [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol (CID 161346224) is [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol.
What is the SMILES notation for [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol?
The canonical SMILES for [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol is C=C(c1cccc2c1CN(C(C)(C)CCc1ccc(CO)c(CO)c1)C2)N1CCNCC1.C=C(c1cccc2c1CN(C(C)(C)CCc1ccc(CO)cc1)C2)N1CCNCC1.C=C(c1cccc2c1CN(C(C)(C)CCc1cccc(CO)c1)C2)N1CCNCC1.CC(=O)Oc1ccc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)cc1OC(C)(C)C.CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O.COc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1OC(C)(C)C.COc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCOCC4)c3C2)ccc1O.
What is the InChIKey of [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol?
The InChIKey is VNIDGPKVAWMLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2.2C26H35N3O.C26H35NO5S.C25H32N2O4.C25H35NO4S.C24H33NO4S/c1-20(29-13-11-28-12-14-29)25-6-4-5-22-16-30(17-26(22)25)27(2,3)10-9-21-7-8-23(18-31)24(15-21)19-32;1-20(28-14-12-27-13-15-28)24-9-5-8-23-17-29(18-25(23)24)26(2,3)11-10-21-6-4-7-22(16-21)19-30;1-20(28-15-13-27-14-16-28)24-6-4-5-23-17-29(18-25(23)24)26(2,3)12-11-21-7-9-22(19-30)10-8-21;1-18(28)31-23-11-8-19(14-24(23)32-25(2,3)4)12-13-26(5,6)27-16-20-9-10-22(33(7,29)30)15-21(20)17-27;1-25(2,10-9-18-7-8-22(28)23(15-18)30-3)27-16-19-5-4-6-20(21(19)17-27)24(29)26-11-13-31-14-12-26;1-24(2,3)30-22-11-8-18(14-23(22)29-6)12-13-25(4,5)26-16-19-9-10-21(31(7,27)28)15-20(19)17-26;1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h4-8,15,28,31-32H,1,9-14,16-19H2,2-3H3;4-9,16,27,30H,1,10-15,17-19H2,2-3H3;4-10,27,30H,1,11-19H2,2-3H3;8-11,14-15H,12-13,16-17H2,1-7H3;4-8,15,28H,9-14,16-17H2,1-3H3;8-11,14-15H,12-13,16-17H2,1-7H3;7-10,13-14,26H,11-12,15-16H2,1-6H3.
What are the key properties of [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol?
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol has a molecular weight of 3022.18 g/mol, XLogP of 29.06, 48 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone;[2-(hydroxymethyl)-4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;2-[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol;[4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenyl] acetate;[3-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol;[4-[3-methyl-3-[4-(1-piperazin-1-ylethenyl)-1,3-dihydroisoindol-2-yl]butyl]phenyl]methanol is sourced from PubChem (CID 161346224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).