[(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H27FN2O4 — CID 155741793

About [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155741793) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 155741793
• Molecular Formula: C23H27FN2O4
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.20
• IUPAC Name: [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CN1CC[C@H](O)[C@@H](OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)[C@@H]1CO
• InChI: InChI=1S/C23H27FN2O4/c1-25-12-11-20(28)22(19(25)14-27)30-23(29)26-13-10-15-4-2-3-5-18(15)21(26)16-6-8-17(24)9-7-16/h2-9,19-22,27-28H,10-14H2,1H3/t19-,20-,21-,22-/m0/s1
• InChIKey: MQTVKTARWRKOAF-CMOCDZPBSA-N
• XLogP: 2.34
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155741793) is [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN1CC[C@H](O)[C@@H](OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)[C@@H]1CO.

What is the InChIKey of [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MQTVKTARWRKOAF-CMOCDZPBSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-25-12-11-20(28)22(19(25)14-27)30-23(29)26-13-10-15-4-2-3-5-18(15)21(26)16-6-8-17(24)9-7-16/h2-9,19-22,27-28H,10-14H2,1H3/t19-,20-,21-,22-/m0/s1.

What are the key properties of [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylpiperidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155741793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).