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

C20H22N4O4 — CID 162791100

IUPAC4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1cnn(C2C3OCC(O3)C(NCc3cc(-c4ccccc4)no3)C2O)c1
InChIInChI=1S/C20H22N4O4/c1-12-8-22-24(10-12)18-19(25)17(16-11-26-20(18)27-16)21-9-14-7-15(23-28-14)13-5-3-2-4-6-13/h2-8,10,16-21,25H,9,11H2,1H3
InChIKeyNAHRYJAKFKVCRP-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.66
Rot. Bonds5

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

4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 162791100) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID162791100
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1cnn(C2C3OCC(O3)C(NCc3cc(-c4ccccc4)no3)C2O)c1
InChIInChI=1S/C20H22N4O4/c1-12-8-22-24(10-12)18-19(25)17(16-11-26-20(18)27-16)21-9-14-7-15(23-28-14)13-5-3-2-4-6-13/h2-8,10,16-21,25H,9,11H2,1H3
InChIKeyNAHRYJAKFKVCRP-UHFFFAOYSA-N
XLogP1.66
TPSA94.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 162791100) is 4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is Cc1cnn(C2C3OCC(O3)C(NCc3cc(-c4ccccc4)no3)C2O)c1.
What is the InChIKey of 4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is NAHRYJAKFKVCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-12-8-22-24(10-12)18-19(25)17(16-11-26-20(18)27-16)21-9-14-7-15(23-28-14)13-5-3-2-4-6-13/h2-8,10,16-21,25H,9,11H2,1H3.
What are the key properties of 4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 382.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 162791100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).