[2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole

C141H176Cl6N16O7S — CID 158531402

About [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole

[2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole (PubChem CID 158531402) has the molecular formula C141H176Cl6N16O7S and a molecular weight of 2451.85 g/mol. Its IUPAC name is [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole.

Molecular Properties

• Compound Name: [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole
• PubChem CID: 158531402
• Molecular Formula: C141H176Cl6N16O7S
• Molecular Weight: 2451.85 g/mol
• Exact Mass: 2447.18
• IUPAC Name: [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole
• SMILES: CC(C)(C#Cc1ccc2[nH]ncc2c1)N1Cc2ccc(S(C)(=O)=O)cc2C1.CC(C)(CCc1ccc(Cl)c(Cl)c1)N1Cc2ccc(N3CCNCC3)cc2C1.CC(C)(CCc1ccc(Cl)c(Cl)c1)N1Cc2cccc(C(=O)N3CCNCC3)c2C1.CC(C)(CCc1ccc(Cl)c(Cl)c1)N1Cc2cccc(N3CCCCC3)c2C1.CC(C)(CCc1ccc(O)c(CO)c1)N1Cc2ccc(N3CCNCC3)cc2C1.CC(C)(CCc1ccc(O)c(CO)c1)N1Cc2cccc(N3CCCCC3)c2C1
• InChI: InChI=1S/C25H34N2O2.C24H29Cl2N3O.C24H30Cl2N2.C24H33N3O2.C23H29Cl2N3.C21H21N3O2S/c1-25(2,12-11-19-9-10-24(29)21(15-19)18-28)27-16-20-7-6-8-23(22(20)17-27)26-13-4-3-5-14-26;1-24(2,9-8-17-6-7-21(25)22(26)14-17)29-15-18-4-3-5-19(20(18)16-29)23(30)28-12-10-27-11-13-28;1-24(2,12-11-18-9-10-21(25)22(26)15-18)28-16-19-7-6-8-23(20(19)17-28)27-13-4-3-5-14-27;1-24(2,8-7-18-3-6-23(29)21(13-18)17-28)27-15-19-4-5-22(14-20(19)16-27)26-11-9-25-10-12-26;1-23(2,8-7-17-3-6-21(24)22(25)13-17)28-15-18-4-5-20(14-19(18)16-28)27-11-9-26-10-12-27;1-21(2,9-8-15-4-7-20-17(10-15)12-22-23-20)24-13-16-5-6-19(27(3,25)26)11-18(16)14-24/h6-10,15,28-29H,3-5,11-14,16-18H2,1-2H3;3-7,14,27H,8-13,15-16H2,1-2H3;6-10,15H,3-5,11-14,16-17H2,1-2H3;3-6,13-14,25,28-29H,7-12,15-17H2,1-2H3;3-6,13-14,26H,7-12,15-16H2,1-2H3;4-7,10-12H,13-14H2,1-3H3,(H,22,23)
• InChIKey: HNKMNMUJVQDPGZ-UHFFFAOYSA-N
• XLogP: 27.34
• TPSA: 232.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2451.85
LogP ≤ 5	27.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole?

The IUPAC name of [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole (CID 158531402) is [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole.

What is the SMILES notation for [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole?

The canonical SMILES for [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole is CC(C)(C#Cc1ccc2[nH]ncc2c1)N1Cc2ccc(S(C)(=O)=O)cc2C1.CC(C)(CCc1ccc(Cl)c(Cl)c1)N1Cc2ccc(N3CCNCC3)cc2C1.CC(C)(CCc1ccc(Cl)c(Cl)c1)N1Cc2cccc(C(=O)N3CCNCC3)c2C1.CC(C)(CCc1ccc(Cl)c(Cl)c1)N1Cc2cccc(N3CCCCC3)c2C1.CC(C)(CCc1ccc(O)c(CO)c1)N1Cc2ccc(N3CCNCC3)cc2C1.CC(C)(CCc1ccc(O)c(CO)c1)N1Cc2cccc(N3CCCCC3)c2C1.

What is the InChIKey of [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole?

The InChIKey is HNKMNMUJVQDPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2.C24H29Cl2N3O.C24H30Cl2N2.C24H33N3O2.C23H29Cl2N3.C21H21N3O2S/c1-25(2,12-11-19-9-10-24(29)21(15-19)18-28)27-16-20-7-6-8-23(22(20)17-27)26-13-4-3-5-14-26;1-24(2,9-8-17-6-7-21(25)22(26)14-17)29-15-18-4-3-5-19(20(18)16-29)23(30)28-12-10-27-11-13-28;1-24(2,12-11-18-9-10-21(25)22(26)15-18)28-16-19-7-6-8-23(20(19)17-28)27-13-4-3-5-14-27;1-24(2,8-7-18-3-6-23(29)21(13-18)17-28)27-15-19-4-5-22(14-20(19)16-27)26-11-9-25-10-12-26;1-23(2,8-7-17-3-6-21(24)22(25)13-17)28-15-18-4-5-20(14-19(18)16-28)27-11-9-26-10-12-27;1-21(2,9-8-15-4-7-20-17(10-15)12-22-23-20)24-13-16-5-6-19(27(3,25)26)11-18(16)14-24/h6-10,15,28-29H,3-5,11-14,16-18H2,1-2H3;3-7,14,27H,8-13,15-16H2,1-2H3;6-10,15H,3-5,11-14,16-17H2,1-2H3;3-6,13-14,25,28-29H,7-12,15-17H2,1-2H3;3-6,13-14,26H,7-12,15-16H2,1-2H3;4-7,10-12H,13-14H2,1-3H3,(H,22,23).

What are the key properties of [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole?

[2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole has a molecular weight of 2451.85 g/mol, XLogP of 27.34, 29 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-5-piperazin-1-yl-1,3-dihydroisoindole;2-[4-(3,4-dichlorophenyl)-2-methylbutan-2-yl]-4-piperidin-1-yl-1,3-dihydroisoindole;2-(hydroxymethyl)-4-[3-methyl-3-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;2-(hydroxymethyl)-4-[3-methyl-3-(4-piperidin-1-yl-1,3-dihydroisoindol-2-yl)butyl]phenol;5-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)but-1-ynyl]-1H-indazole is sourced from PubChem (CID 158531402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).