2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol

C145H157N19O14 — CID 158049337

About 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol

2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol (PubChem CID 158049337) has the molecular formula C145H157N19O14 and a molecular weight of 2389.97 g/mol. Its IUPAC name is 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol
• PubChem CID: 158049337
• Molecular Formula: C145H157N19O14
• Molecular Weight: 2389.97 g/mol
• Exact Mass: 2388.22
• IUPAC Name: 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol
• SMILES: CN1CCN(C(=O)Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cc1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCOCC1.OC(CNc1cc(-c2ccc3ncn(C4COC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3ncn(C4COC4)c3c2)c1)CN1CCc2ccccc2C1
• InChI: InChI=1S/C32H37N5O3.C31H34N4O4.C28H29N3O3.C27H29N5O2.C27H28N2O2/c1-34-13-15-36(16-14-34)32(39)21-37-23-33-30-10-9-26(18-31(30)37)25-7-4-8-29(17-25)40-22-28(38)20-35-12-11-24-5-2-3-6-27(24)19-35;36-27(19-33-11-10-23-4-1-2-5-26(23)18-33)21-39-28-7-3-6-24(16-28)25-8-9-29-30(17-25)35(22-32-29)20-31(37)34-12-14-38-15-13-34;32-25(15-30-11-10-20-4-1-2-5-23(20)14-30)18-34-26-7-3-6-21(12-26)22-8-9-27-28(13-22)31(19-29-27)24-16-33-17-24;33-24(15-31-10-8-19-3-1-2-4-22(19)14-31)13-29-27-12-21(7-9-28-27)20-5-6-25-26(11-20)32(18-30-25)23-16-34-17-23;1-20-9-11-25-12-10-24(17-29(20)25)22-7-4-8-27(15-22)31-19-26(30)18-28-14-13-21-5-2-3-6-23(21)16-28/h2-10,17-18,23,28,38H,11-16,19-22H2,1H3;1-9,16-17,22,27,36H,10-15,18-21H2;1-9,12-13,19,24-25,32H,10-11,14-18H2;1-7,9,11-12,18,23-24,33H,8,10,13-17H2,(H,28,29);2-12,15,17,26,30H,13-14,16,18-19H2,1H3
• InChIKey: FJHDXSQMMGPDLT-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 326.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2389.97
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol?

The IUPAC name of 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol (CID 158049337) is 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol.

What is the SMILES notation for 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol?

The canonical SMILES for 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol is CN1CCN(C(=O)Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cc1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCOCC1.OC(CNc1cc(-c2ccc3ncn(C4COC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3ncn(C4COC4)c3c2)c1)CN1CCc2ccccc2C1.

What is the InChIKey of 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol?

The InChIKey is FJHDXSQMMGPDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3.C31H34N4O4.C28H29N3O3.C27H29N5O2.C27H28N2O2/c1-34-13-15-36(16-14-34)32(39)21-37-23-33-30-10-9-26(18-31(30)37)25-7-4-8-29(17-25)40-22-28(38)20-35-12-11-24-5-2-3-6-27(24)19-35;36-27(19-33-11-10-23-4-1-2-5-26(23)18-33)21-39-28-7-3-6-24(16-28)25-8-9-29-30(17-25)35(22-32-29)20-31(37)34-12-14-38-15-13-34;32-25(15-30-11-10-20-4-1-2-5-23(20)14-30)18-34-26-7-3-6-21(12-26)22-8-9-27-28(13-22)31(19-29-27)24-16-33-17-24;33-24(15-31-10-8-19-3-1-2-4-22(19)14-31)13-29-27-12-21(7-9-28-27)20-5-6-25-26(11-20)32(18-30-25)23-16-34-17-23;1-20-9-11-25-12-10-24(17-29(20)25)22-7-4-8-27(15-22)31-19-26(30)18-28-14-13-21-5-2-3-6-23(21)16-28/h2-10,17-18,23,28,38H,11-16,19-22H2,1H3;1-9,16-17,22,27,36H,10-15,18-21H2;1-9,12-13,19,24-25,32H,10-11,14-18H2;1-7,9,11-12,18,23-24,33H,8,10,13-17H2,(H,28,29);2-12,15,17,26,30H,13-14,16,18-19H2,1H3.

What are the key properties of 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol?

2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol has a molecular weight of 2389.97 g/mol, XLogP of 18.92, 36 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 158049337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).