5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

C39H38N2O4 — CID 139491397

About 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 139491397) has the molecular formula C39H38N2O4 and a molecular weight of 598.74 g/mol. Its IUPAC name is 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
• PubChem CID: 139491397
• Molecular Formula: C39H38N2O4
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.28
• IUPAC Name: 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC4(CC4)CC3C(=O)O)c3c2CCC3)cccc1-c1ccccc1
• InChI: InChI=1S/C39H38N2O4/c1-26-30(12-6-13-31(26)29-10-3-2-4-11-29)24-45-36-19-37(44-23-28-9-5-8-27(18-28)21-40)34(32-14-7-15-33(32)36)22-41-25-39(16-17-39)20-35(41)38(42)43/h2-6,8-13,18-19,35H,7,14-17,20,22-25H2,1H3,(H,42,43)
• InChIKey: LRDBNTGISPAKGU-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The IUPAC name of 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 139491397) is 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

What is the SMILES notation for 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The canonical SMILES for 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC4(CC4)CC3C(=O)O)c3c2CCC3)cccc1-c1ccccc1.

What is the InChIKey of 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The InChIKey is LRDBNTGISPAKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O4/c1-26-30(12-6-13-31(26)29-10-3-2-4-11-29)24-45-36-19-37(44-23-28-9-5-8-27(18-28)21-40)34(32-14-7-15-33(32)36)22-41-25-39(16-17-39)20-35(41)38(42)43/h2-6,8-13,18-19,35H,7,14-17,20,22-25H2,1H3,(H,42,43).

What are the key properties of 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 598.74 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 139491397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).