(2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C29H33FN2O6 — CID 168754403

About (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

(2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 168754403) has the molecular formula C29H33FN2O6 and a molecular weight of 524.59 g/mol. Its IUPAC name is (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
• PubChem CID: 168754403
• Molecular Formula: C29H33FN2O6
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
• SMILES: CC(C)c1nc(OC2CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2)c2cc(O)ccc2c1-c1ccc(F)cc1
• InChI: InChI=1S/C29H33FN2O6/c1-16(2)25-24(17-6-8-18(30)9-7-17)21-11-10-19(33)14-22(21)26(31-25)37-20-12-13-32(23(15-20)27(34)35)28(36)38-29(3,4)5/h6-11,14,16,20,23,33H,12-13,15H2,1-5H3,(H,34,35)/t20?,23-/m0/s1
• InChIKey: OEJKYYHFOYBATQ-AKRCKQFNSA-N
• XLogP: 6.10
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 168754403) is (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is CC(C)c1nc(OC2CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2)c2cc(O)ccc2c1-c1ccc(F)cc1.

What is the InChIKey of (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The InChIKey is OEJKYYHFOYBATQ-AKRCKQFNSA-N. The full InChI is InChI=1S/C29H33FN2O6/c1-16(2)25-24(17-6-8-18(30)9-7-17)21-11-10-19(33)14-22(21)26(31-25)37-20-12-13-32(23(15-20)27(34)35)28(36)38-29(3,4)5/h6-11,14,16,20,23,33H,12-13,15H2,1-5H3,(H,34,35)/t20?,23-/m0/s1.

What are the key properties of (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

(2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 524.59 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 168754403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).