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

C32H41N7O3 — CID 135211901

About 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

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 (PubChem CID 135211901) has the molecular formula C32H41N7O3 and a molecular weight of 571.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135211901
• Molecular Formula: C32H41N7O3
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.33
• IUPAC Name: 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
• SMILES: Cc1nc(C)c(-c2ccc3c(c2)CCN(c2ncnc(N4CCOCC4)n2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C32H41N7O3/c1-21-26(18-27(40)41)29(37-11-8-32(3,4)9-12-37)28(22(2)35-21)24-5-6-25-19-39(10-7-23(25)17-24)31-34-20-33-30(36-31)38-13-15-42-16-14-38/h5-6,17,20H,7-16,18-19H2,1-4H3,(H,40,41)
• InChIKey: JLWAPMXXJJCGOM-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc(C)c(-c2ccc3c(c2)CCN(c2ncnc(N4CCOCC4)n2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 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?

The InChIKey is JLWAPMXXJJCGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O3/c1-21-26(18-27(40)41)29(37-11-8-32(3,4)9-12-37)28(22(2)35-21)24-5-6-25-19-39(10-7-23(25)17-24)31-34-20-33-30(36-31)38-13-15-42-16-14-38/h5-6,17,20H,7-16,18-19H2,1-4H3,(H,40,41).

What are the key properties of 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?

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 has a molecular weight of 571.73 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135211901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).