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

C43H56FN5O3 — CID 145257993

IUPAC2-[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
SMILESCC(C)(C)O.Cc1cc(F)ccc1CN1CCc2cc(-c3c(CNCc4ccncc4)nc(C)c(CC(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
InChIInChI=1S/C39H46FN5O2.C4H10O/c1-26-19-33(40)8-7-31(26)24-44-16-11-29-20-30(5-6-32(29)25-44)37-35(23-42-22-28-9-14-41-15-10-28)43-27(2)34(21-36(46)47)38(37)45-17-12-39(3,4)13-18-45;1-4(2,3)5/h5-10,14-15,19-20,42H,11-13,16-18,21-25H2,1-4H3,(H,46,47);5H,1-3H3
InChIKeyZUHCCZCBCCVVTJ-UHFFFAOYSA-N
MW709.95 g/mol
LogP7.78
Rot. Bonds10

About 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

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 (PubChem CID 145257993) has the molecular formula C43H56FN5O3 and a molecular weight of 709.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID145257993
Molecular FormulaC43H56FN5O3
Molecular Weight709.95 g/mol
Exact Mass709.44
IUPAC Name2-[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
SMILESCC(C)(C)O.Cc1cc(F)ccc1CN1CCc2cc(-c3c(CNCc4ccncc4)nc(C)c(CC(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
InChIInChI=1S/C39H46FN5O2.C4H10O/c1-26-19-33(40)8-7-31(26)24-44-16-11-29-20-30(5-6-32(29)25-44)37-35(23-42-22-28-9-14-41-15-10-28)43-27(2)34(21-36(46)47)38(37)45-17-12-39(3,4)13-18-45;1-4(2,3)5/h5-10,14-15,19-20,42H,11-13,16-18,21-25H2,1-4H3,(H,46,47);5H,1-3H3
InChIKeyZUHCCZCBCCVVTJ-UHFFFAOYSA-N
XLogP7.78
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.95
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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-[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-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145258048
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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752192
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
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-propan-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126582162
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572189
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-6-[[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752283
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)O.Cc1cc(F)ccc1CN1CCc2cc(-c3c(CNCc4ccncc4)nc(C)c(CC(=O)O)c3N3CCC(C)(C)CC3)ccc2C1.
What is the InChIKey of 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?
The InChIKey is ZUHCCZCBCCVVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN5O2.C4H10O/c1-26-19-33(40)8-7-31(26)24-44-16-11-29-20-30(5-6-32(29)25-44)37-35(23-42-22-28-9-14-41-15-10-28)43-27(2)34(21-36(46)47)38(37)45-17-12-39(3,4)13-18-45;1-4(2,3)5/h5-10,14-15,19-20,42H,11-13,16-18,21-25H2,1-4H3,(H,46,47);5H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 709.95 g/mol, XLogP of 7.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145257993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).