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

C39H46FN5O2 — CID 126582091

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-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid

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 (PubChem CID 126582091) has the molecular formula C39H46FN5O2 and a molecular weight of 635.83 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-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126582091
• Molecular Formula: C39H46FN5O2
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.36
• IUPAC Name: 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
• SMILES: Cc1cc(F)ccc1CN1CCc2cc(-c3c(CNCc4cccnc4)nc(C)c(CC(=O)O)c3N3CCC(C)(C)CC3)ccc2C1
• InChI: InChI=1S/C39H46FN5O2/c1-26-18-33(40)10-9-31(26)24-44-15-11-29-19-30(7-8-32(29)25-44)37-35(23-42-22-28-6-5-14-41-21-28)43-27(2)34(20-36(46)47)38(37)45-16-12-39(3,4)13-17-45/h5-10,14,18-19,21,42H,11-13,15-17,20,22-25H2,1-4H3,(H,46,47)
• InChIKey: RITHUZUYHSBRAR-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid?

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-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid (CID 126582091) 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-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid.

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-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid?

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-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid is Cc1cc(F)ccc1CN1CCc2cc(-c3c(CNCc4cccnc4)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-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid?

The InChIKey is RITHUZUYHSBRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN5O2/c1-26-18-33(40)10-9-31(26)24-44-15-11-29-19-30(7-8-32(29)25-44)37-35(23-42-22-28-6-5-14-41-21-28)43-27(2)34(20-36(46)47)38(37)45-16-12-39(3,4)13-17-45/h5-10,14,18-19,21,42H,11-13,15-17,20,22-25H2,1-4H3,(H,46,47).

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-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid?

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 has a molecular weight of 635.83 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-3-ylmethylamino)methyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 126582091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).