(2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H42ClFN2O4 — CID 126602018

IUPAC(2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cccc(Cl)c1CN1CCc2cc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c3cc(F)c4c(c3)CCCO4)ccc2C1
InChIInChI=1S/C39H42ClFN2O4/c1-22-9-7-11-31(40)30(22)21-43-15-14-25-17-26(12-13-28(25)20-43)33-23(2)42-24(3)34(37(38(44)45)47-39(4,5)6)35(33)29-18-27-10-8-16-46-36(27)32(41)19-29/h7,9,11-13,17-19,37H,8,10,14-16,20-21H2,1-6H3,(H,44,45)/t37-/m0/s1
InChIKeyUTAKQPPENSTHFJ-QNGWXLTQSA-N
MW657.23 g/mol
LogP8.96
Rot. Bonds7

About (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126602018) has the molecular formula C39H42ClFN2O4 and a molecular weight of 657.23 g/mol. Its IUPAC name is (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126602018
Molecular FormulaC39H42ClFN2O4
Molecular Weight657.23 g/mol
Exact Mass656.28
IUPAC Name(2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cccc(Cl)c1CN1CCc2cc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c3cc(F)c4c(c3)CCCO4)ccc2C1
InChIInChI=1S/C39H42ClFN2O4/c1-22-9-7-11-31(40)30(22)21-43-15-14-25-17-26(12-13-28(25)20-43)33-23(2)42-24(3)34(37(38(44)45)47-39(4,5)6)35(33)29-18-27-10-8-16-46-36(27)32(41)19-29/h7,9,11-13,17-19,37H,8,10,14-16,20-21H2,1-6H3,(H,44,45)/t37-/m0/s1
InChIKeyUTAKQPPENSTHFJ-QNGWXLTQSA-N
XLogP8.96
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.23
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126602018) is (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cccc(Cl)c1CN1CCc2cc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c3cc(F)c4c(c3)CCCO4)ccc2C1.
What is the InChIKey of (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UTAKQPPENSTHFJ-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H42ClFN2O4/c1-22-9-7-11-31(40)30(22)21-43-15-14-25-17-26(12-13-28(25)20-43)33-23(2)42-24(3)34(37(38(44)45)47-39(4,5)6)35(33)29-18-27-10-8-16-46-36(27)32(41)19-29/h7,9,11-13,17-19,37H,8,10,14-16,20-21H2,1-6H3,(H,44,45)/t37-/m0/s1.
What are the key properties of (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 657.23 g/mol, XLogP of 8.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126602018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).