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

C33H28N2O6 — CID 146505325

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

(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505325) has the molecular formula C33H28N2O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505325
• Molecular Formula: C33H28N2O6
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.19
• IUPAC Name: (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(C#N)cc1)c1ccccc1)C2
• InChI: InChI=1S/C33H28N2O6/c1-39-29-17-14-25-20-35(28(33(37)38)18-27(25)31(29)40-21-23-8-4-2-5-9-23)32(36)30(24-10-6-3-7-11-24)41-26-15-12-22(19-34)13-16-26/h2-17,28,30H,18,20-21H2,1H3,(H,37,38)/t28-,30+/m0/s1
• InChIKey: CDBACTOFRDUAJT-MFMCTBQISA-N
• XLogP: 5.30
• TPSA: 109.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505325) is (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methoxy-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-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(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-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is CDBACTOFRDUAJT-MFMCTBQISA-N. The full InChI is InChI=1S/C33H28N2O6/c1-39-29-17-14-25-20-35(28(33(37)38)18-27(25)31(29)40-21-23-8-4-2-5-9-23)32(36)30(24-10-6-3-7-11-24)41-26-15-12-22(19-34)13-16-26/h2-17,28,30H,18,20-21H2,1H3,(H,37,38)/t28-,30+/m0/s1.

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

(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 548.60 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).