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

C29H29NO7 — CID 146505213

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

(3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505213) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505213
• Molecular Formula: C29H29NO7
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.19
• IUPAC Name: (3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-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](OC1COC1)c1ccccc1)C2
• InChI: InChI=1S/C29H29NO7/c1-34-25-13-12-21-15-30(28(31)26(37-22-17-35-18-22)20-10-6-3-7-11-20)24(29(32)33)14-23(21)27(25)36-16-19-8-4-2-5-9-19/h2-13,22,24,26H,14-18H2,1H3,(H,32,33)/t24-,26-/m1/s1
• InChIKey: AFNHQUBTJIIHJY-AOYPEHQESA-N
• XLogP: 3.77
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505213) is (3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-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](OC1COC1)c1ccccc1)C2.

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

The InChIKey is AFNHQUBTJIIHJY-AOYPEHQESA-N. The full InChI is InChI=1S/C29H29NO7/c1-34-25-13-12-21-15-30(28(31)26(37-22-17-35-18-22)20-10-6-3-7-11-20)24(29(32)33)14-23(21)27(25)36-16-19-8-4-2-5-9-19/h2-13,22,24,26H,14-18H2,1H3,(H,32,33)/t24-,26-/m1/s1.

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

(3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 503.55 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).