methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate

C29H32N4O3 — CID 167063821

About methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate

methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 167063821) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 167063821
• Molecular Formula: C29H32N4O3
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.25
• IUPAC Name: methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(Cc2cc(N)c3oc(-c4cccc(-c5cccc(N)c5C)c4C)nc3c2)CC1
• InChI: InChI=1S/C29H32N4O3/c1-17-21(22-7-5-9-24(30)18(22)2)6-4-8-23(17)28-32-26-15-19(14-25(31)27(26)36-28)16-33-12-10-20(11-13-33)29(34)35-3/h4-9,14-15,20H,10-13,16,30-31H2,1-3H3
• InChIKey: GNHBLTYZYRBEJK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate (CID 167063821) is methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2cc(N)c3oc(-c4cccc(-c5cccc(N)c5C)c4C)nc3c2)CC1.

What is the InChIKey of methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?

The InChIKey is GNHBLTYZYRBEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-17-21(22-7-5-9-24(30)18(22)2)6-4-8-23(17)28-32-26-15-19(14-25(31)27(26)36-28)16-33-12-10-20(11-13-33)29(34)35-3/h4-9,14-15,20H,10-13,16,30-31H2,1-3H3.

What are the key properties of methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?

methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[7-amino-2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 167063821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).