(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C120H124N4O24 — CID 158984380

IUPAC(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@@H](OC1CCCC1)c1ccccc1.O=C(O)[C@@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@H](OC1CCCC1)c1ccccc1.O=C(O)[C@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@@H](OC1CCCC1)c1ccccc1.O=C(O)[C@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@H](OC1CCCC1)c1ccccc1
InChIInChI=1S/4C30H31NO6/c4*32-26-16-15-22-18-31(29(33)27(21-11-5-2-6-12-21)37-23-13-7-8-14-23)25(30(34)35)17-24(22)28(26)36-19-20-9-3-1-4-10-20/h4*1-6,9-12,15-16,23,25,27,32H,7-8,13-14,17-19H2,(H,34,35)/t2*25-,27+;2*25-,27-/m1010/s1
InChIKeyJPJVWRUVDRZBCO-CIKMYHCPSA-N
MW2006.32 g/mol
LogP20.04
Rot. Bonds32

About (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 158984380) has the molecular formula C120H124N4O24 and a molecular weight of 2006.32 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID158984380
Molecular FormulaC120H124N4O24
Molecular Weight2006.32 g/mol
Exact Mass2004.86
IUPAC Name(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@@H](OC1CCCC1)c1ccccc1.O=C(O)[C@@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@H](OC1CCCC1)c1ccccc1.O=C(O)[C@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@@H](OC1CCCC1)c1ccccc1.O=C(O)[C@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@H](OC1CCCC1)c1ccccc1
InChIInChI=1S/4C30H31NO6/c4*32-26-16-15-22-18-31(29(33)27(21-11-5-2-6-12-21)37-23-13-7-8-14-23)25(30(34)35)17-24(22)28(26)36-19-20-9-3-1-4-10-20/h4*1-6,9-12,15-16,23,25,27,32H,7-8,13-14,17-19H2,(H,34,35)/t2*25-,27+;2*25-,27-/m1010/s1
InChIKeyJPJVWRUVDRZBCO-CIKMYHCPSA-N
XLogP20.04
TPSA385.20 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002006.32
LogP ≤ 520.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-[(2R)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159198817
(3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159198819
(3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505373
(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 160862192
(3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505610
(3R)-6-methoxy-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505403
5-[(4-cyanophenyl)methoxy]-2-(2-cyclopentyloxy-2-phenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505476
(3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148574368
(3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505370
(3R)-2-[(2R)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505364
(3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 158902151
(3R)-6-chloro-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505429

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 158984380) is (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@@H](OC1CCCC1)c1ccccc1.O=C(O)[C@@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@H](OC1CCCC1)c1ccccc1.O=C(O)[C@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@@H](OC1CCCC1)c1ccccc1.O=C(O)[C@H]1Cc2c(ccc(O)c2OCc2ccccc2)CN1C(=O)[C@H](OC1CCCC1)c1ccccc1.
What is the InChIKey of (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is JPJVWRUVDRZBCO-CIKMYHCPSA-N. The full InChI is InChI=1S/4C30H31NO6/c4*32-26-16-15-22-18-31(29(33)27(21-11-5-2-6-12-21)37-23-13-7-8-14-23)25(30(34)35)17-24(22)28(26)36-19-20-9-3-1-4-10-20/h4*1-6,9-12,15-16,23,25,27,32H,7-8,13-14,17-19H2,(H,34,35)/t2*25-,27+;2*25-,27-/m1010/s1.
What are the key properties of (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 2006.32 g/mol, XLogP of 20.04, 32 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 158984380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).