(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C33H31NO6 — CID 159519328

About (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 159519328) has the molecular formula C33H31NO6 and a molecular weight of 537.61 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 159519328
• Molecular Formula: C33H31NO6
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.22
• IUPAC Name: (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc(O[C@H](C(=O)N2Cc3ccc(C)c(OCc4ccccc4)c3C[C@H]2C(=O)O)c2ccccc2)cc1
• InChI: InChI=1S/C33H31NO6/c1-22-13-14-25-20-34(29(33(36)37)19-28(25)30(22)39-21-23-9-5-3-6-10-23)32(35)31(24-11-7-4-8-12-24)40-27-17-15-26(38-2)16-18-27/h3-18,29,31H,19-21H2,1-2H3,(H,36,37)/t29-,31-/m0/s1
• InChIKey: MBPLHMCZVLCPQY-SMCANUKXSA-N
• XLogP: 5.74
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 159519328) is (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(O[C@H](C(=O)N2Cc3ccc(C)c(OCc4ccccc4)c3C[C@H]2C(=O)O)c2ccccc2)cc1.

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

The InChIKey is MBPLHMCZVLCPQY-SMCANUKXSA-N. The full InChI is InChI=1S/C33H31NO6/c1-22-13-14-25-20-34(29(33(36)37)19-28(25)30(22)39-21-23-9-5-3-6-10-23)32(35)31(24-11-7-4-8-12-24)40-27-17-15-26(38-2)16-18-27/h3-18,29,31H,19-21H2,1-2H3,(H,36,37)/t29-,31-/m0/s1.

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

(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 537.61 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 159519328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).