1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol

C149H163N27O9 — CID 161010303

About 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol

1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol (PubChem CID 161010303) has the molecular formula C149H163N27O9 and a molecular weight of 2476.12 g/mol. Its IUPAC name is 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol
• PubChem CID: 161010303
• Molecular Formula: C149H163N27O9
• Molecular Weight: 2476.12 g/mol
• Exact Mass: 2474.31
• IUPAC Name: 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol
• SMILES: CC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1.Cn1ccc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21.Cn1cnc2cc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)ccc21.Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21.O=C(CC1=NCC=C1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
• InChI: InChI=1S/C28H30N4O2.2C25H27N5O.C24H27N5O.C24H26N2O3.C23H26N6O/c1-20(33)32(18-26(34)17-31-13-12-21-6-3-4-7-24(21)16-31)25-9-5-8-22(14-25)23-10-11-27-28(15-23)30(2)19-29-27;2*1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30;1-28-10-8-18-6-7-19(12-23(18)28)22-13-24(27-26-22)25-14-21(30)16-29-11-9-17-4-2-3-5-20(17)15-29;27-22(16-26-12-10-18-5-1-2-6-20(18)15-26)17-29-23-9-3-7-19(13-23)24(28)14-21-8-4-11-25-21;1-28-15-25-21-10-17(6-7-22(21)28)20-11-23(27-26-20)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29/h3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3;2*2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27);2-8,10,12-13,21,30H,9,11,14-16H2,1H3,(H2,25,26,27);1-9,13,22,27H,10-12,14-17H2;2-7,10-11,15,19,30H,8-9,12-14H2,1H3,(H2,24,26,27)/t;2*22-;;;/m.10.../s1
• InChIKey: TXAUIFDXFWXKPB-UIEJEQTNSA-N
• XLogP: 20.21
• TPSA: 407.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2476.12
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?

The IUPAC name of 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol (CID 161010303) is 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol.

What is the SMILES notation for 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?

The canonical SMILES for 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol is CC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1.Cn1ccc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21.Cn1cnc2cc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)ccc21.Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21.O=C(CC1=NCC=C1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.

What is the InChIKey of 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?

The InChIKey is TXAUIFDXFWXKPB-UIEJEQTNSA-N. The full InChI is InChI=1S/C28H30N4O2.2C25H27N5O.C24H27N5O.C24H26N2O3.C23H26N6O/c1-20(33)32(18-26(34)17-31-13-12-21-6-3-4-7-24(21)16-31)25-9-5-8-22(14-25)23-10-11-27-28(15-23)30(2)19-29-27;2*1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30;1-28-10-8-18-6-7-19(12-23(18)28)22-13-24(27-26-22)25-14-21(30)16-29-11-9-17-4-2-3-5-20(17)15-29;27-22(16-26-12-10-18-5-1-2-6-20(18)15-26)17-29-23-9-3-7-19(13-23)24(28)14-21-8-4-11-25-21;1-28-15-25-21-10-17(6-7-22(21)28)20-11-23(27-26-20)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29/h3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3;2*2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27);2-8,10,12-13,21,30H,9,11,14-16H2,1H3,(H2,25,26,27);1-9,13,22,27H,10-12,14-17H2;2-7,10-11,15,19,30H,8-9,12-14H2,1H3,(H2,24,26,27)/t;2*22-;;;/m.10.../s1.

What are the key properties of 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?

1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol has a molecular weight of 2476.12 g/mol, XLogP of 20.21, 38 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(2H-pyrrol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol is sourced from PubChem (CID 161010303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).