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

C32H35NO5 — CID 159198819

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

(3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 159198819) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is (3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 159198819
• Molecular Formula: C32H35NO5
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: (3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](OC1CCCCC1)c1ccccc1)C2
• InChI: InChI=1S/C32H35NO5/c1-22-17-18-25-20-33(28(32(35)36)19-27(25)29(22)37-21-23-11-5-2-6-12-23)31(34)30(24-13-7-3-8-14-24)38-26-15-9-4-10-16-26/h2-3,5-8,11-14,17-18,26,28,30H,4,9-10,15-16,19-21H2,1H3,(H,35,36)/t28-,30+/m1/s1
• InChIKey: MINGXIAXCDJNDA-DGPALRBDSA-N
• XLogP: 6.00
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 159198819) is (3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](OC1CCCCC1)c1ccccc1)C2.

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

The InChIKey is MINGXIAXCDJNDA-DGPALRBDSA-N. The full InChI is InChI=1S/C32H35NO5/c1-22-17-18-25-20-33(28(32(35)36)19-27(25)29(22)37-21-23-11-5-2-6-12-23)31(34)30(24-13-7-3-8-14-24)38-26-15-9-4-10-16-26/h2-3,5-8,11-14,17-18,26,28,30H,4,9-10,15-16,19-21H2,1H3,(H,35,36)/t28-,30+/m1/s1.

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

(3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 513.63 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 159198819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).