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

C34H32ClNO5 — CID 158115332

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

ethyl (3S)-2-[(2S)-2-(4-chlorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 158115332) has the molecular formula C34H32ClNO5 and a molecular weight of 570.09 g/mol. Its IUPAC name is ethyl (3S)-2-[(2S)-2-(4-chlorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-2-[(2S)-2-(4-chlorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 158115332
• Molecular Formula: C34H32ClNO5
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.20
• IUPAC Name: ethyl (3S)-2-[(2S)-2-(4-chlorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1Cc2c(ccc(C)c2OCc2ccccc2)CN1C(=O)[C@@H](Oc1ccc(Cl)cc1)c1ccccc1
• InChI: InChI=1S/C34H32ClNO5/c1-3-39-34(38)30-20-29-26(15-14-23(2)31(29)40-22-24-10-6-4-7-11-24)21-36(30)33(37)32(25-12-8-5-9-13-25)41-28-18-16-27(35)17-19-28/h4-19,30,32H,3,20-22H2,1-2H3/t30-,32-/m0/s1
• InChIKey: FQXVUGBQMDLIOL-CDZUIXILSA-N
• XLogP: 6.86
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-2-[(2S)-2-(4-chlorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 158115332) is ethyl (3S)-2-[(2S)-2-(4-chlorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-2-[(2S)-2-(4-chlorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)[C@@H]1Cc2c(ccc(C)c2OCc2ccccc2)CN1C(=O)[C@@H](Oc1ccc(Cl)cc1)c1ccccc1.

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

The InChIKey is FQXVUGBQMDLIOL-CDZUIXILSA-N. The full InChI is InChI=1S/C34H32ClNO5/c1-3-39-34(38)30-20-29-26(15-14-23(2)31(29)40-22-24-10-6-4-7-11-24)21-36(30)33(37)32(25-12-8-5-9-13-25)41-28-18-16-27(35)17-19-28/h4-19,30,32H,3,20-22H2,1-2H3/t30-,32-/m0/s1.

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

ethyl (3S)-2-[(2S)-2-(4-chlorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 570.09 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-2-[(2S)-2-(4-chlorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 158115332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).