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

C40H45FN2O4 — CID 126601979

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccccc1CN1CCc2cc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c3cc(F)c4c(c3C)CCCO4)ccc2C1
InChIInChI=1S/C40H45FN2O4/c1-23-11-8-9-12-29(23)21-43-17-16-27-19-28(14-15-30(27)22-43)34-25(3)42-26(4)35(38(39(44)45)47-40(5,6)7)36(34)32-20-33(41)37-31(24(32)2)13-10-18-46-37/h8-9,11-12,14-15,19-20,38H,10,13,16-18,21-22H2,1-7H3,(H,44,45)/t38-/m0/s1
InChIKeyBYDCCGZZPSAYOX-LHEWISCISA-N
MW636.81 g/mol
LogP8.61
Rot. Bonds7

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

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126601979) has the molecular formula C40H45FN2O4 and a molecular weight of 636.81 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126601979
Molecular FormulaC40H45FN2O4
Molecular Weight636.81 g/mol
Exact Mass636.34
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccccc1CN1CCc2cc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c3cc(F)c4c(c3C)CCCO4)ccc2C1
InChIInChI=1S/C40H45FN2O4/c1-23-11-8-9-12-29(23)21-43-17-16-27-19-28(14-15-30(27)22-43)34-25(3)42-26(4)35(38(39(44)45)47-40(5,6)7)36(34)32-20-33(41)37-31(24(32)2)13-10-18-46-37/h8-9,11-12,14-15,19-20,38H,10,13,16-18,21-22H2,1-7H3,(H,44,45)/t38-/m0/s1
InChIKeyBYDCCGZZPSAYOX-LHEWISCISA-N
XLogP8.61
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135285838
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-(3-phenylpropyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78155296
2-[5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135285863
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(7-piperidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86579208
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126601895
2-[5-[2-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 137432284
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-[3-(4-fluoro-3-methylphenyl)propyl]-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71711160
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-(2-methylbutan-2-yloxy)acetic acid
CID 135207326
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(2-fluoro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126573135
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71597050
(2S)-2-[5-[2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126573039
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 137432219

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601979) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccccc1CN1CCc2cc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c3cc(F)c4c(c3C)CCCO4)ccc2C1.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BYDCCGZZPSAYOX-LHEWISCISA-N. The full InChI is InChI=1S/C40H45FN2O4/c1-23-11-8-9-12-29(23)21-43-17-16-27-19-28(14-15-30(27)22-43)34-25(3)42-26(4)35(38(39(44)45)47-40(5,6)7)36(34)32-20-33(41)37-31(24(32)2)13-10-18-46-37/h8-9,11-12,14-15,19-20,38H,10,13,16-18,21-22H2,1-7H3,(H,44,45)/t38-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 636.81 g/mol, XLogP of 8.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126601979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).