2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C18H29N3O3 — CID 163079492

IUPAC2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1cc(C)n(C2C3OCC(O3)C(NCC3CCCCC3)C2O)n1
InChIInChI=1S/C18H29N3O3/c1-11-8-12(2)21(20-11)16-17(22)15(14-10-23-18(16)24-14)19-9-13-6-4-3-5-7-13/h8,13-19,22H,3-7,9-10H2,1-2H3
InChIKeyIJKLACDSJFLFAZ-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.70
Rot. Bonds4

About 2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 163079492) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID163079492
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1cc(C)n(C2C3OCC(O3)C(NCC3CCCCC3)C2O)n1
InChIInChI=1S/C18H29N3O3/c1-11-8-12(2)21(20-11)16-17(22)15(14-10-23-18(16)24-14)19-9-13-6-4-3-5-7-13/h8,13-19,22H,3-7,9-10H2,1-2H3
InChIKeyIJKLACDSJFLFAZ-UHFFFAOYSA-N
XLogP1.70
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 163079492) is 2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is Cc1cc(C)n(C2C3OCC(O3)C(NCC3CCCCC3)C2O)n1.
What is the InChIKey of 2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is IJKLACDSJFLFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-11-8-12(2)21(20-11)16-17(22)15(14-10-23-18(16)24-14)19-9-13-6-4-3-5-7-13/h8,13-19,22H,3-7,9-10H2,1-2H3.
What are the key properties of 2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 335.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylamino)-4-(3,5-dimethylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 163079492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).