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

C31H33NO7 — CID 146505403

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

(3R)-6-methoxy-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505403) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is (3R)-6-methoxy-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-6-methoxy-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505403
• Molecular Formula: C31H33NO7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.23
• IUPAC Name: (3R)-6-methoxy-2-[(2R)-2-(oxan-4-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](OC1CCOCC1)c1ccccc1)C2
• InChI: InChI=1S/C31H33NO7/c1-36-27-13-12-23-19-32(26(31(34)35)18-25(23)29(27)38-20-21-8-4-2-5-9-21)30(33)28(22-10-6-3-7-11-22)39-24-14-16-37-17-15-24/h2-13,24,26,28H,14-20H2,1H3,(H,34,35)/t26-,28-/m1/s1
• InChIKey: BPLQKTYSOVIHMQ-IXCJQBJRSA-N
• XLogP: 4.55
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.55
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-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3R)-6-methoxy-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505403) is (3R)-6-methoxy-2-[(2R)-2-(oxan-4-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-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3R)-6-methoxy-2-[(2R)-2-(oxan-4-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](OC1CCOCC1)c1ccccc1)C2.

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

The InChIKey is BPLQKTYSOVIHMQ-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H33NO7/c1-36-27-13-12-23-19-32(26(31(34)35)18-25(23)29(27)38-20-21-8-4-2-5-9-21)30(33)28(22-10-6-3-7-11-22)39-24-14-16-37-17-15-24/h2-13,24,26,28H,14-20H2,1H3,(H,34,35)/t26-,28-/m1/s1.

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

(3R)-6-methoxy-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 531.61 g/mol, XLogP of 4.55, 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-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).