1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol

C106H125N9O10 — CID 159541403

About 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol

1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol (PubChem CID 159541403) has the molecular formula C106H125N9O10 and a molecular weight of 1685.22 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol
• PubChem CID: 159541403
• Molecular Formula: C106H125N9O10
• Molecular Weight: 1685.22 g/mol
• Exact Mass: 1683.95
• IUPAC Name: 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol
• SMILES: COc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1.COc1ccc(Cn2nccc2-c2ccc(OC[C@H](O)CN3CCc4ccccc4C3)cc2)cc1.OC(COC1CCN(Cc2ccccc2)C1)CN1CCc2ccccc2C1.OC(COc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1
• InChI: InChI=1S/2C29H31N3O3.C25H33NO2.C23H30N2O2/c2*1-34-27-10-6-22(7-11-27)18-32-29(14-16-30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-17-15-23-4-2-3-5-25(23)19-31;27-24(18-26-15-14-22-9-3-4-10-23(22)17-26)19-28-25-11-5-8-21(16-25)13-12-20-6-1-2-7-20;26-22(16-25-12-10-20-8-4-5-9-21(20)15-25)18-27-23-11-13-24(17-23)14-19-6-2-1-3-7-19/h2*2-14,16,26,33H,15,17-21H2,1H3;3-5,8-11,16,20,24,27H,1-2,6-7,12-15,17-19H2;1-9,22-23,26H,10-18H2/t2*26-;;/m10../s1
• InChIKey: MEGJSUXSEJSSCJ-MSJSGYGCSA-N
• XLogP: 16.11
• TPSA: 188.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.22
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol (CID 159541403) is 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol is COc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1.COc1ccc(Cn2nccc2-c2ccc(OC[C@H](O)CN3CCc4ccccc4C3)cc2)cc1.OC(COC1CCN(Cc2ccccc2)C1)CN1CCc2ccccc2C1.OC(COc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1.

What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol?

The InChIKey is MEGJSUXSEJSSCJ-MSJSGYGCSA-N. The full InChI is InChI=1S/2C29H31N3O3.C25H33NO2.C23H30N2O2/c2*1-34-27-10-6-22(7-11-27)18-32-29(14-16-30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-17-15-23-4-2-3-5-25(23)19-31;27-24(18-26-15-14-22-9-3-4-10-23(22)17-26)19-28-25-11-5-8-21(16-25)13-12-20-6-1-2-7-20;26-22(16-25-12-10-20-8-4-5-9-21(20)15-25)18-27-23-11-13-24(17-23)14-19-6-2-1-3-7-19/h2*2-14,16,26,33H,15,17-21H2,1H3;3-5,8-11,16,20,24,27H,1-2,6-7,12-15,17-19H2;1-9,22-23,26H,10-18H2/t2*26-;;/m10../s1.

What are the key properties of 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol?

1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol has a molecular weight of 1685.22 g/mol, XLogP of 16.11, 33 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 159541403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).