(2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H55N7O4 — CID 135206771

About (2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206771) has the molecular formula C39H55N7O4 and a molecular weight of 685.91 g/mol. Its IUPAC name is (2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206771
• Molecular Formula: C39H55N7O4
• Molecular Weight: 685.91 g/mol
• Exact Mass: 685.43
• IUPAC Name: (2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCCCC2(C)C)c1-c1ccc2c(c1)CCN(c1nccc(N3CCN(CCO)CC3)n1)C2
• InChI: InChI=1S/C39H55N7O4/c1-26-32(34(46-16-9-8-14-39(46,6)7)33(27(2)41-26)35(36(48)49)50-38(3,4)5)29-10-11-30-25-45(17-13-28(30)24-29)37-40-15-12-31(42-37)44-20-18-43(19-21-44)22-23-47/h10-12,15,24,35,47H,8-9,13-14,16-23,25H2,1-7H3,(H,48,49)/t35-/m0/s1
• InChIKey: KONPZJCZHFADEH-DHUJRADRSA-N
• XLogP: 5.54
• TPSA: 118.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.91
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206771) is (2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCCCC2(C)C)c1-c1ccc2c(c1)CCN(c1nccc(N3CCN(CCO)CC3)n1)C2.

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

The InChIKey is KONPZJCZHFADEH-DHUJRADRSA-N. The full InChI is InChI=1S/C39H55N7O4/c1-26-32(34(46-16-9-8-14-39(46,6)7)33(27(2)41-26)35(36(48)49)50-38(3,4)5)29-10-11-30-25-45(17-13-28(30)24-29)37-40-15-12-31(42-37)44-20-18-43(19-21-44)22-23-47/h10-12,15,24,35,47H,8-9,13-14,16-23,25H2,1-7H3,(H,48,49)/t35-/m0/s1.

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

(2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 685.91 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(2,2-dimethylpiperidin-1-yl)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).