2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C25H24N4O4 — CID 163007846

IUPAC2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2cc(-c3ccccc3)no2)C2COC(O2)C1n1cc(-c2ccccc2)cn1
InChIInChI=1S/C25H24N4O4/c30-24-22(26-13-19-11-20(28-33-19)17-9-5-2-6-10-17)21-15-31-25(32-21)23(24)29-14-18(12-27-29)16-7-3-1-4-8-16/h1-12,14,21-26,30H,13,15H2
InChIKeyMNKFVZVBMKVMSL-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.02
Rot. Bonds6

About 2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 163007846) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID163007846
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2cc(-c3ccccc3)no2)C2COC(O2)C1n1cc(-c2ccccc2)cn1
InChIInChI=1S/C25H24N4O4/c30-24-22(26-13-19-11-20(28-33-19)17-9-5-2-6-10-17)21-15-31-25(32-21)23(24)29-14-18(12-27-29)16-7-3-1-4-8-16/h1-12,14,21-26,30H,13,15H2
InChIKeyMNKFVZVBMKVMSL-UHFFFAOYSA-N
XLogP3.02
TPSA94.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 163007846) is 2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is OC1C(NCc2cc(-c3ccccc3)no2)C2COC(O2)C1n1cc(-c2ccccc2)cn1.
What is the InChIKey of 2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is MNKFVZVBMKVMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-24-22(26-13-19-11-20(28-33-19)17-9-5-2-6-10-17)21-15-31-25(32-21)23(24)29-14-18(12-27-29)16-7-3-1-4-8-16/h1-12,14,21-26,30H,13,15H2.
What are the key properties of 2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 444.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 163007846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).