2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H56N6O3 — CID 135207134

About 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135207134) has the molecular formula C41H56N6O3 and a molecular weight of 680.94 g/mol. Its IUPAC name is 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135207134
• Molecular Formula: C41H56N6O3
• Molecular Weight: 680.94 g/mol
• Exact Mass: 680.44
• IUPAC Name: 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nccc(N3CCC4(CCC4)CC3)n1)C2
• InChI: InChI=1S/C41H56N6O3/c1-27-33(35(46-21-15-40(6,7)16-22-46)34(28(2)43-27)36(37(48)49)50-39(3,4)5)30-9-10-31-26-47(20-12-29(31)25-30)38-42-19-11-32(44-38)45-23-17-41(18-24-45)13-8-14-41/h9-11,19,25,36H,8,12-18,20-24,26H2,1-7H3,(H,48,49)
• InChIKey: YYCAIBDRIOKEPW-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.94
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135207134) is 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nccc(N3CCC4(CCC4)CC3)n1)C2.

What is the InChIKey of 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is YYCAIBDRIOKEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N6O3/c1-27-33(35(46-21-15-40(6,7)16-22-46)34(28(2)43-27)36(37(48)49)50-39(3,4)5)30-9-10-31-26-47(20-12-29(31)25-30)38-42-19-11-32(44-38)45-23-17-41(18-24-45)13-8-14-41/h9-11,19,25,36H,8,12-18,20-24,26H2,1-7H3,(H,48,49).

What are the key properties of 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 680.94 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[4-(7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135207134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).