3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid

C29H36N4O3 — CID 166852441

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 166852441) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
• PubChem CID: 166852441
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
• SMILES: CNc1ccc(C(c2ccc(C)c(CN3CCOc4ccncc4C3)c2)C(C)(C)C(=O)O)c(C)c1N
• InChI: InChI=1S/C29H36N4O3/c1-18-6-7-20(14-21(18)16-33-12-13-36-25-10-11-32-15-22(25)17-33)26(29(3,4)28(34)35)23-8-9-24(31-5)27(30)19(23)2/h6-11,14-15,26,31H,12-13,16-17,30H2,1-5H3,(H,34,35)
• InChIKey: LTEUXSSIORAFHD-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 166852441) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid is CNc1ccc(C(c2ccc(C)c(CN3CCOc4ccncc4C3)c2)C(C)(C)C(=O)O)c(C)c1N.

What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?

The InChIKey is LTEUXSSIORAFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-18-6-7-20(14-21(18)16-33-12-13-36-25-10-11-32-15-22(25)17-33)26(29(3,4)28(34)35)23-8-9-24(31-5)27(30)19(23)2/h6-11,14-15,26,31H,12-13,16-17,30H2,1-5H3,(H,34,35).

What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 488.63 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 166852441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).