3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid

C33H44N4O3 — CID 166930960

About 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid

3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 166930960) has the molecular formula C33H44N4O3 and a molecular weight of 544.74 g/mol. Its IUPAC name is 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid
• PubChem CID: 166930960
• Molecular Formula: C33H44N4O3
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.34
• IUPAC Name: 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid
• SMILES: Cc1ccc(C(c2ccc3c(cnn3C)c2C)C(C)(C)C(=O)O)cc1CN1CC(=O)N(C2CCC2)CC(C)(C)C1
• InChI: InChI=1S/C33H44N4O3/c1-21-11-12-23(15-24(21)17-36-18-29(38)37(25-9-8-10-25)20-32(3,4)19-36)30(33(5,6)31(39)40)26-13-14-28-27(22(26)2)16-34-35(28)7/h11-16,25,30H,8-10,17-20H2,1-7H3,(H,39,40)
• InChIKey: CYHBDWGTSZNIGN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid (CID 166930960) is 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid is Cc1ccc(C(c2ccc3c(cnn3C)c2C)C(C)(C)C(=O)O)cc1CN1CC(=O)N(C2CCC2)CC(C)(C)C1.

What is the InChIKey of 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid?

The InChIKey is CYHBDWGTSZNIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O3/c1-21-11-12-23(15-24(21)17-36-18-29(38)37(25-9-8-10-25)20-32(3,4)19-36)30(33(5,6)31(39)40)26-13-14-28-27(22(26)2)16-34-35(28)7/h11-16,25,30H,8-10,17-20H2,1-7H3,(H,39,40).

What are the key properties of 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid?

3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 544.74 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-cyclobutyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylindazol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 166930960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).