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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol

C152H169N13O14 — CID 157086038

IUPAC1-[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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol
SMILESCOc1ccc(Cn2ccc(-c3ccc(OC[C@@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2ccc(-c3ccc(OC[C@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.Cn1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.OC(COc1cccc(-c2ccccc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/2C29H31N3O3.C25H33NO2.C24H25NO2.C23H24N2O2.C22H25N3O2/c2*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;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;26-23(17-25-14-13-20-9-4-5-10-22(20)16-25)18-27-24-12-6-11-21(15-24)19-7-2-1-3-8-19;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;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*2-13,15,17,26,33H,14,16,18-21H2,1H3;3-5,8-11,16,20,24,27H,1-2,6-7,12-15,17-19H2;1-12,15,23,26H,13-14,16-18H2;1-9,11,13-14,22,26H,10,12,15-17H2;2-8,11-13,21,26H,9-10,14-16H2,1H3/t2*26-;;;;/m10..../s1
InChIKeyAECDZYJSQJLKPR-ILWHKEDDSA-N
MW2402.10 g/mol
LogP24.00
Rot. Bonds44

About 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol (PubChem CID 157086038) has the molecular formula C152H169N13O14 and a molecular weight of 2402.10 g/mol. Its IUPAC name is 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol
PubChem CID157086038
Molecular FormulaC152H169N13O14
Molecular Weight2402.10 g/mol
Exact Mass2400.29
IUPAC Name1-[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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol
SMILESCOc1ccc(Cn2ccc(-c3ccc(OC[C@@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2ccc(-c3ccc(OC[C@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.Cn1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.OC(COc1cccc(-c2ccccc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/2C29H31N3O3.C25H33NO2.C24H25NO2.C23H24N2O2.C22H25N3O2/c2*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;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;26-23(17-25-14-13-20-9-4-5-10-22(20)16-25)18-27-24-12-6-11-21(15-24)19-7-2-1-3-8-19;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;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*2-13,15,17,26,33H,14,16,18-21H2,1H3;3-5,8-11,16,20,24,27H,1-2,6-7,12-15,17-19H2;1-12,15,23,26H,13-14,16-18H2;1-9,11,13-14,22,26H,10,12,15-17H2;2-8,11-13,21,26H,9-10,14-16H2,1H3/t2*26-;;;;/m10..../s1
InChIKeyAECDZYJSQJLKPR-ILWHKEDDSA-N
XLogP24.00
TPSA281.01 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds44
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002402.10
LogP ≤ 524.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol?
The IUPAC name of 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol (CID 157086038) is 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol.
What is the SMILES notation for 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol?
The canonical SMILES for 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)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.Cn1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.OC(COc1cccc(-c2ccccc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol?
The InChIKey is AECDZYJSQJLKPR-ILWHKEDDSA-N. The full InChI is InChI=1S/2C29H31N3O3.C25H33NO2.C24H25NO2.C23H24N2O2.C22H25N3O2/c2*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;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;26-23(17-25-14-13-20-9-4-5-10-22(20)16-25)18-27-24-12-6-11-21(15-24)19-7-2-1-3-8-19;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;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*2-13,15,17,26,33H,14,16,18-21H2,1H3;3-5,8-11,16,20,24,27H,1-2,6-7,12-15,17-19H2;1-12,15,23,26H,13-14,16-18H2;1-9,11,13-14,22,26H,10,12,15-17H2;2-8,11-13,21,26H,9-10,14-16H2,1H3/t2*26-;;;;/m10..../s1.
What are the key properties of 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol has a molecular weight of 2402.10 g/mol, XLogP of 24.00, 44 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[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;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol is sourced from PubChem (CID 157086038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).