2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C36H41FN4O4 — CID 145260966

IUPAC2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1cc(N2CCc3cc(-c4c(C)nc(C)c(CC(=O)O)c4-c4cc(F)c5c(c4)CCCO5)ccc3C2)ncn1
InChIInChI=1S/C32H31FN4O3.C4H10O/c1-18-11-28(35-17-34-18)37-9-8-21-12-22(6-7-24(21)16-37)30-20(3)36-19(2)26(15-29(38)39)31(30)25-13-23-5-4-10-40-32(23)27(33)14-25;1-4(2,3)5/h6-7,11-14,17H,4-5,8-10,15-16H2,1-3H3,(H,38,39);5H,1-3H3
InChIKeyGVDOBEIPDMGQNZ-UHFFFAOYSA-N
MW612.75 g/mol
LogP6.56
Rot. Bonds5

About 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 145260966) has the molecular formula C36H41FN4O4 and a molecular weight of 612.75 g/mol. Its IUPAC name is 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
PubChem CID145260966
Molecular FormulaC36H41FN4O4
Molecular Weight612.75 g/mol
Exact Mass612.31
IUPAC Name2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1cc(N2CCc3cc(-c4c(C)nc(C)c(CC(=O)O)c4-c4cc(F)c5c(c4)CCCO5)ccc3C2)ncn1
InChIInChI=1S/C32H31FN4O3.C4H10O/c1-18-11-28(35-17-34-18)37-9-8-21-12-22(6-7-24(21)16-37)30-20(3)36-19(2)26(15-29(38)39)31(30)25-13-23-5-4-10-40-32(23)27(33)14-25;1-4(2,3)5/h6-7,11-14,17H,4-5,8-10,15-16H2,1-3H3,(H,38,39);5H,1-3H3
InChIKeyGVDOBEIPDMGQNZ-UHFFFAOYSA-N
XLogP6.56
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol with MolForge

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Related Compounds

6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
CID 142399036
2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(3-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145260916
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399064
2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145260950
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399072
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 142399034
2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid
CID 126615689
2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 126616101
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
CID 135211901
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-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
CID 135212082
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 145260966) is 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1cc(N2CCc3cc(-c4c(C)nc(C)c(CC(=O)O)c4-c4cc(F)c5c(c4)CCCO5)ccc3C2)ncn1.
What is the InChIKey of 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The InChIKey is GVDOBEIPDMGQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O3.C4H10O/c1-18-11-28(35-17-34-18)37-9-8-21-12-22(6-7-24(21)16-37)30-20(3)36-19(2)26(15-29(38)39)31(30)25-13-23-5-4-10-40-32(23)27(33)14-25;1-4(2,3)5/h6-7,11-14,17H,4-5,8-10,15-16H2,1-3H3,(H,38,39);5H,1-3H3.
What are the key properties of 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 612.75 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(6-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145260966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).