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

C38H44FN3O4 — CID 145260916

IUPAC2-[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
SMILESCC(C)(C)O.Cc1nc(N)c(-c2ccc3c(c2)CCN(Cc2cccc(F)c2C)C3)c(-c2ccc3c(c2)CCCO3)c1CC(=O)O
InChIInChI=1S/C34H34FN3O3.C4H10O/c1-20-26(5-3-7-29(20)35)18-38-13-12-22-15-25(8-9-27(22)19-38)33-32(28(17-31(39)40)21(2)37-34(33)36)24-10-11-30-23(16-24)6-4-14-41-30;1-4(2,3)5/h3,5,7-11,15-16H,4,6,12-14,17-19H2,1-2H3,(H2,36,37)(H,39,40);5H,1-3H3
InChIKeyXNYYSDPDUWQFSN-UHFFFAOYSA-N
MW625.79 g/mol
LogP7.04
Rot. Bonds6

About 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

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 (PubChem CID 145260916) 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-[(3-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-[(3-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
PubChem CID145260916
Molecular FormulaC38H44FN3O4
Molecular Weight625.79 g/mol
Exact Mass625.33
IUPAC Name2-[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
SMILESCC(C)(C)O.Cc1nc(N)c(-c2ccc3c(c2)CCN(Cc2cccc(F)c2C)C3)c(-c2ccc3c(c2)CCCO3)c1CC(=O)O
InChIInChI=1S/C34H34FN3O3.C4H10O/c1-20-26(5-3-7-29(20)35)18-38-13-12-22-15-25(8-9-27(22)19-38)33-32(28(17-31(39)40)21(2)37-34(33)36)24-10-11-30-23(16-24)6-4-14-41-30;1-4(2,3)5/h3,5,7-11,15-16H,4,6,12-14,17-19H2,1-2H3,(H2,36,37)(H,39,40);5H,1-3H3
InChIKeyXNYYSDPDUWQFSN-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-[(3-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;2-methylpropan-2-ol
CID 145260950
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-[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-(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-[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-[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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135285869
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-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145258048
(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
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-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 143804654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)O.Cc1nc(N)c(-c2ccc3c(c2)CCN(Cc2cccc(F)c2C)C3)c(-c2ccc3c(c2)CCCO3)c1CC(=O)O.
What is the InChIKey of 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?
The InChIKey is XNYYSDPDUWQFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O3.C4H10O/c1-20-26(5-3-7-29(20)35)18-38-13-12-22-15-25(8-9-27(22)19-38)33-32(28(17-31(39)40)21(2)37-34(33)36)24-10-11-30-23(16-24)6-4-14-41-30;1-4(2,3)5/h3,5,7-11,15-16H,4,6,12-14,17-19H2,1-2H3,(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-[(3-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-[(3-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-[(3-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 145260916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).