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

C29H29NO6 — CID 148574368

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

(3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 148574368) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 148574368
• Molecular Formula: C29H29NO6
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.20
• IUPAC Name: (3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](OC1COC1)c1ccccc1)C2
• InChI: InChI=1S/C29H29NO6/c1-19-12-13-22-15-30(28(31)27(36-23-17-34-18-23)21-10-6-3-7-11-21)25(29(32)33)14-24(22)26(19)35-16-20-8-4-2-5-9-20/h2-13,23,25,27H,14-18H2,1H3,(H,32,33)/t25-,27-/m0/s1
• InChIKey: MXMPVFVPRBWXLW-BDYUSTAISA-N
• XLogP: 4.07
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 148574368) is (3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](OC1COC1)c1ccccc1)C2.

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

The InChIKey is MXMPVFVPRBWXLW-BDYUSTAISA-N. The full InChI is InChI=1S/C29H29NO6/c1-19-12-13-22-15-30(28(31)27(36-23-17-34-18-23)21-10-6-3-7-11-21)25(29(32)33)14-24(22)26(19)35-16-20-8-4-2-5-9-20/h2-13,23,25,27H,14-18H2,1H3,(H,32,33)/t25-,27-/m0/s1.

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

(3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 487.55 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 148574368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).