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

C134H152N14O12 — CID 157176198

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

1-[3-(2-cyclopentylethyl)anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol (PubChem CID 157176198) has the molecular formula C134H152N14O12 and a molecular weight of 2150.78 g/mol. Its IUPAC name is 1-[3-(2-cyclopentylethyl)anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(2-cyclopentylethyl)anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol
• PubChem CID: 157176198
• Molecular Formula: C134H152N14O12
• Molecular Weight: 2150.78 g/mol
• Exact Mass: 2149.17
• IUPAC Name: 1-[3-(2-cyclopentylethyl)anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol
• SMILES: COc1ccc(Cn2ccc(-c3ccc(OC[C@@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2ccc(-c3ccc(OC[C@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1.Cn1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.OC(CNc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1
• InChI: InChI=1S/3C29H31N3O3.C25H34N2O.C22H25N3O2/c1-34-27-10-6-22(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;2*1-34-27-10-6-22(7-11-27)18-32-17-15-29(30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-16-14-23-4-2-3-5-25(23)19-31;28-25(19-27-15-14-22-9-3-4-10-23(22)18-27)17-26-24-11-5-8-21(16-24)13-12-20-6-1-2-7-20;1-24-13-20(12-23-24)18-7-4-8-22(11-18)27-16-21(26)15-25-10-9-17-5-2-3-6-19(17)14-25/h2-14,16,26,33H,15,17-21H2,1H3;2*2-13,15,17,26,33H,14,16,18-21H2,1H3;3-5,8-11,16,20,25-26,28H,1-2,6-7,12-15,17-19H2;2-8,11-13,21,26H,9-10,14-16H2,1H3/t3*26-;;/m010../s1
• InChIKey: AOALXVQEYONBQC-LWBHHVDSSA-N
• XLogP: 20.74
• TPSA: 265.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2150.78
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of 1-[3-(2-cyclopentylethyl)anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol (CID 157176198) is 1-[3-(2-cyclopentylethyl)anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol.

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

The canonical SMILES for 1-[3-(2-cyclopentylethyl)anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol is COc1ccc(Cn2ccc(-c3ccc(OC[C@@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2ccc(-c3ccc(OC[C@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1.Cn1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.OC(CNc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1.

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

The InChIKey is AOALXVQEYONBQC-LWBHHVDSSA-N. The full InChI is InChI=1S/3C29H31N3O3.C25H34N2O.C22H25N3O2/c1-34-27-10-6-22(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;2*1-34-27-10-6-22(7-11-27)18-32-17-15-29(30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-16-14-23-4-2-3-5-25(23)19-31;28-25(19-27-15-14-22-9-3-4-10-23(22)18-27)17-26-24-11-5-8-21(16-24)13-12-20-6-1-2-7-20;1-24-13-20(12-23-24)18-7-4-8-22(11-18)27-16-21(26)15-25-10-9-17-5-2-3-6-19(17)14-25/h2-14,16,26,33H,15,17-21H2,1H3;2*2-13,15,17,26,33H,14,16,18-21H2,1H3;3-5,8-11,16,20,25-26,28H,1-2,6-7,12-15,17-19H2;2-8,11-13,21,26H,9-10,14-16H2,1H3/t3*26-;;/m010../s1.

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

1-[3-(2-cyclopentylethyl)anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol has a molecular weight of 2150.78 g/mol, XLogP of 20.74, 41 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-cyclopentylethyl)anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 157176198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).