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

C38H44FN3O4 — CID 145260950

IUPAC2-[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
SMILESCC(C)(C)O.Cc1cc(F)ccc1CN1CCc2cc(-c3c(N)nc(C)c(CC(=O)O)c3-c3ccc4c(c3)CCCO4)ccc2C1
InChIInChI=1S/C34H34FN3O3.C4H10O/c1-20-14-28(35)9-7-26(20)18-38-12-11-22-15-25(5-6-27(22)19-38)33-32(29(17-31(39)40)21(2)37-34(33)36)24-8-10-30-23(16-24)4-3-13-41-30;1-4(2,3)5/h5-10,14-16H,3-4,11-13,17-19H2,1-2H3,(H2,36,37)(H,39,40);5H,1-3H3
InChIKeyMMUKPVDYVUBBQW-UHFFFAOYSA-N
MW625.79 g/mol
LogP7.04
Rot. Bonds6

About 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

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 (PubChem CID 145260950) has the molecular formula C38H44FN3O4 and a molecular weight of 625.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID145260950
Molecular FormulaC38H44FN3O4
Molecular Weight625.79 g/mol
Exact Mass625.33
IUPAC Name2-[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
SMILESCC(C)(C)O.Cc1cc(F)ccc1CN1CCc2cc(-c3c(N)nc(C)c(CC(=O)O)c3-c3ccc4c(c3)CCCO4)ccc2C1
InChIInChI=1S/C34H34FN3O3.C4H10O/c1-20-14-28(35)9-7-26(20)18-38-12-11-22-15-25(5-6-27(22)19-38)33-32(29(17-31(39)40)21(2)37-34(33)36)24-8-10-30-23(16-24)4-3-13-41-30;1-4(2,3)5/h5-10,14-16H,3-4,11-13,17-19H2,1-2H3,(H2,36,37)(H,39,40);5H,1-3H3
InChIKeyMMUKPVDYVUBBQW-UHFFFAOYSA-N
XLogP7.04
TPSA108.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid
CID 126617453
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[(pyridin-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145257993
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-6-[(2-methoxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145258014
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-(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
2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 126659662
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[(pyridin-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid
CID 126582091
2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(fluoromethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399016
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 126589822
2-[6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)O.Cc1cc(F)ccc1CN1CCc2cc(-c3c(N)nc(C)c(CC(=O)O)c3-c3ccc4c(c3)CCCO4)ccc2C1.
What is the InChIKey of 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?
The InChIKey is MMUKPVDYVUBBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O3.C4H10O/c1-20-14-28(35)9-7-26(20)18-38-12-11-22-15-25(5-6-27(22)19-38)33-32(29(17-31(39)40)21(2)37-34(33)36)24-8-10-30-23(16-24)4-3-13-41-30;1-4(2,3)5/h5-10,14-16H,3-4,11-13,17-19H2,1-2H3,(H2,36,37)(H,39,40);5H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 625.79 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145260950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).