1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol

C161H168FN17O15 — CID 157389212

About 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol

1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol (PubChem CID 157389212) has the molecular formula C161H168FN17O15 and a molecular weight of 2600.22 g/mol. Its IUPAC name is 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
• PubChem CID: 157389212
• Molecular Formula: C161H168FN17O15
• Molecular Weight: 2600.22 g/mol
• Exact Mass: 2598.29
• IUPAC Name: 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
• SMILES: CCOC(=O)CC1c2ccccc2CCN1CC(O)COc1cccc(-c2ccc3ncn(C)c3c2)c1.COc1cccc2c1CCN(CC(O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)C2.Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21.Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4Cc4ccccc4)c3)cc21.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2F)c1)CN1CCc2ccccc2C1
• InChI: InChI=1S/C33H33N3O2.C30H33N3O4.C27H29N3O3.C25H26N4O2.C23H23FN2O2.C23H24N2O2/c1-35-23-34-31-15-14-27(20-33(31)35)26-11-7-12-29(19-26)38-22-28(37)21-36-17-16-25-10-5-6-13-30(25)32(36)18-24-8-3-2-4-9-24;1-3-36-30(35)17-28-26-10-5-4-7-21(26)13-14-33(28)18-24(34)19-37-25-9-6-8-22(15-25)23-11-12-27-29(16-23)32(2)20-31-27;1-29-18-28-25-10-9-20(14-26(25)29)19-5-3-7-23(13-19)33-17-22(31)16-30-12-11-24-21(15-30)6-4-8-27(24)32-2;1-28-11-9-20-14-26-24(27-25(20)28)19-7-4-8-23(13-19)31-17-22(30)16-29-12-10-18-5-2-3-6-21(18)15-29;24-23-22(9-4-11-25-23)18-7-3-8-21(13-18)28-16-20(27)15-26-12-10-17-5-1-2-6-19(17)14-26;26-22(16-25-12-10-18-5-1-2-6-21(18)15-25)17-27-23-9-3-7-19(13-23)20-8-4-11-24-14-20/h2-15,19-20,23,28,32,37H,16-18,21-22H2,1H3;4-12,15-16,20,24,28,34H,3,13-14,17-19H2,1-2H3;3-10,13-14,18,22,31H,11-12,15-17H2,1-2H3;2-9,11,13-14,22,30H,10,12,15-17H2,1H3;1-9,11,13,20,27H,10,12,14-16H2;1-9,11,13-14,22,26H,10,12,15-17H2
• InChIKey: BLUIPLBJZBVHKP-UHFFFAOYSA-N
• XLogP: 25.07
• TPSA: 341.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 42
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2600.22
LogP ≤ 5	25.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?

The IUPAC name of 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol (CID 157389212) is 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol.

What is the SMILES notation for 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?

The canonical SMILES for 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol is CCOC(=O)CC1c2ccccc2CCN1CC(O)COc1cccc(-c2ccc3ncn(C)c3c2)c1.COc1cccc2c1CCN(CC(O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)C2.Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21.Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4Cc4ccccc4)c3)cc21.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2F)c1)CN1CCc2ccccc2C1.

What is the InChIKey of 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?

The InChIKey is BLUIPLBJZBVHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2.C30H33N3O4.C27H29N3O3.C25H26N4O2.C23H23FN2O2.C23H24N2O2/c1-35-23-34-31-15-14-27(20-33(31)35)26-11-7-12-29(19-26)38-22-28(37)21-36-17-16-25-10-5-6-13-30(25)32(36)18-24-8-3-2-4-9-24;1-3-36-30(35)17-28-26-10-5-4-7-21(26)13-14-33(28)18-24(34)19-37-25-9-6-8-22(15-25)23-11-12-27-29(16-23)32(2)20-31-27;1-29-18-28-25-10-9-20(14-26(25)29)19-5-3-7-23(13-19)33-17-22(31)16-30-12-11-24-21(15-30)6-4-8-27(24)32-2;1-28-11-9-20-14-26-24(27-25(20)28)19-7-4-8-23(13-19)31-17-22(30)16-29-12-10-18-5-2-3-6-21(18)15-29;24-23-22(9-4-11-25-23)18-7-3-8-21(13-18)28-16-20(27)15-26-12-10-17-5-1-2-6-19(17)14-26;26-22(16-25-12-10-18-5-1-2-6-21(18)15-25)17-27-23-9-3-7-19(13-23)20-8-4-11-24-14-20/h2-15,19-20,23,28,32,37H,16-18,21-22H2,1H3;4-12,15-16,20,24,28,34H,3,13-14,17-19H2,1-2H3;3-10,13-14,18,22,31H,11-12,15-17H2,1-2H3;2-9,11,13-14,22,30H,10,12,15-17H2,1H3;1-9,11,13,20,27H,10,12,14-16H2;1-9,11,13-14,22,26H,10,12,15-17H2.

What are the key properties of 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol?

1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol has a molecular weight of 2600.22 g/mol, XLogP of 25.07, 42 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 157389212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).