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

C33H28N2O5 — CID 157272057

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

(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 157272057) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 157272057
• Molecular Formula: C33H28N2O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.20
• IUPAC Name: (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(C#N)cc1)c1ccccc1)C2
• InChI: InChI=1S/C33H28N2O5/c1-22-12-15-26-20-35(29(33(37)38)18-28(26)30(22)39-21-24-8-4-2-5-9-24)32(36)31(25-10-6-3-7-11-25)40-27-16-13-23(19-34)14-17-27/h2-17,29,31H,18,20-21H2,1H3,(H,37,38)/t29-,31+/m0/s1
• InChIKey: XLLKQRJMHKLYPV-IGYGKHONSA-N
• XLogP: 5.60
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 157272057) is (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.

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

The InChIKey is XLLKQRJMHKLYPV-IGYGKHONSA-N. The full InChI is InChI=1S/C33H28N2O5/c1-22-12-15-26-20-35(29(33(37)38)18-28(26)30(22)39-21-24-8-4-2-5-9-24)32(36)31(25-10-6-3-7-11-25)40-27-16-13-23(19-34)14-17-27/h2-17,29,31H,18,20-21H2,1H3,(H,37,38)/t29-,31+/m0/s1.

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

(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 532.60 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 157272057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).