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

C32H29NO6 — CID 146505393

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

(3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505393) has the molecular formula C32H29NO6 and a molecular weight of 523.59 g/mol. Its IUPAC name is (3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505393
• Molecular Formula: C32H29NO6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.20
• IUPAC Name: (3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc1ccccc1)c1ccccc1)C2
• InChI: InChI=1S/C32H29NO6/c1-37-28-18-17-24-20-33(27(32(35)36)19-26(24)30(28)38-21-22-11-5-2-6-12-22)31(34)29(23-13-7-3-8-14-23)39-25-15-9-4-10-16-25/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-,29-/m0/s1
• InChIKey: IXOYAKKOOCFVIP-YTMVLYRLSA-N
• XLogP: 5.43
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505393) is (3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc1ccccc1)c1ccccc1)C2.

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

The InChIKey is IXOYAKKOOCFVIP-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H29NO6/c1-37-28-18-17-24-20-33(27(32(35)36)19-26(24)30(28)38-21-22-11-5-2-6-12-22)31(34)29(23-13-7-3-8-14-23)39-25-15-9-4-10-16-25/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-,29-/m0/s1.

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

(3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 523.59 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).