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

C30H31NO7 — CID 146505605

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

(3S)-6-methoxy-2-[2-(oxolan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505605) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (3S)-6-methoxy-2-[2-(oxolan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-6-methoxy-2-[2-(oxolan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505605
• Molecular Formula: C30H31NO7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.21
• IUPAC Name: (3S)-6-methoxy-2-[2-(oxolan-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(OC1CCOC1)c1ccccc1)C2
• InChI: InChI=1S/C30H31NO7/c1-35-26-13-12-22-17-31(29(32)27(21-10-6-3-7-11-21)38-23-14-15-36-19-23)25(30(33)34)16-24(22)28(26)37-18-20-8-4-2-5-9-20/h2-13,23,25,27H,14-19H2,1H3,(H,33,34)/t23?,25-,27?/m0/s1
• InChIKey: RVSUMKCUKBOGHV-VATAACPUSA-N
• XLogP: 4.16
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-6-methoxy-2-[2-(oxolan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505605) is (3S)-6-methoxy-2-[2-(oxolan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-6-methoxy-2-[2-(oxolan-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(OC1CCOC1)c1ccccc1)C2.

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

The InChIKey is RVSUMKCUKBOGHV-VATAACPUSA-N. The full InChI is InChI=1S/C30H31NO7/c1-35-26-13-12-22-17-31(29(32)27(21-10-6-3-7-11-21)38-23-14-15-36-19-23)25(30(33)34)16-24(22)28(26)37-18-20-8-4-2-5-9-20/h2-13,23,25,27H,14-19H2,1H3,(H,33,34)/t23?,25-,27?/m0/s1.

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

(3S)-6-methoxy-2-[2-(oxolan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 517.58 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-methoxy-2-[2-(oxolan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).