2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C23H25N3O4 — CID 163056822

About 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 163056822) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
• PubChem CID: 163056822
• Molecular Formula: C23H25N3O4
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.18
• IUPAC Name: 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
• SMILES: COc1cccc(CNC2C3COC(O3)C(n3cc(-c4ccccc4)cn3)C2O)c1
• InChI: InChI=1S/C23H25N3O4/c1-28-18-9-5-6-15(10-18)11-24-20-19-14-29-23(30-19)21(22(20)27)26-13-17(12-25-26)16-7-3-2-4-8-16/h2-10,12-13,19-24,27H,11,14H2,1H3
• InChIKey: GWQGCWRNPRSUOD-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 77.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 163056822) is 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is COc1cccc(CNC2C3COC(O3)C(n3cc(-c4ccccc4)cn3)C2O)c1.

What is the InChIKey of 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The InChIKey is GWQGCWRNPRSUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-28-18-9-5-6-15(10-18)11-24-20-19-14-29-23(30-19)21(22(20)27)26-13-17(12-25-26)16-7-3-2-4-8-16/h2-10,12-13,19-24,27H,11,14H2,1H3.

What are the key properties of 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?

2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 407.47 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 163056822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).