ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C34H30F3NO5 — CID 159478901

About ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 159478901) has the molecular formula C34H30F3NO5 and a molecular weight of 589.61 g/mol. Its IUPAC name is ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 159478901
• Molecular Formula: C34H30F3NO5
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.21
• IUPAC Name: ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1Cc2c(ccc(C)c2OCc2ccccc2)CN1C(=O)C(Oc1c(F)cc(F)cc1F)c1ccccc1
• InChI: InChI=1S/C34H30F3NO5/c1-3-41-34(40)29-18-26-24(15-14-21(2)30(26)42-20-22-10-6-4-7-11-22)19-38(29)33(39)31(23-12-8-5-9-13-23)43-32-27(36)16-25(35)17-28(32)37/h4-17,29,31H,3,18-20H2,1-2H3/t29-,31?/m0/s1
• InChIKey: LWSZPEBAEKELOH-QHSFNAQHSA-N
• XLogP: 6.63
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 159478901) is ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)[C@@H]1Cc2c(ccc(C)c2OCc2ccccc2)CN1C(=O)C(Oc1c(F)cc(F)cc1F)c1ccccc1.

What is the InChIKey of ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is LWSZPEBAEKELOH-QHSFNAQHSA-N. The full InChI is InChI=1S/C34H30F3NO5/c1-3-41-34(40)29-18-26-24(15-14-21(2)30(26)42-20-22-10-6-4-7-11-22)19-38(29)33(39)31(23-12-8-5-9-13-23)43-32-27(36)16-25(35)17-28(32)37/h4-17,29,31H,3,18-20H2,1-2H3/t29-,31?/m0/s1.

What are the key properties of ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 589.61 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-6-methyl-5-phenylmethoxy-2-[2-phenyl-2-(2,4,6-trifluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 159478901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).