6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol

C15H28N4O2 — CID 70778236

IUPAC6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol
SMILESCc1cc(C)n(CCCN(C)CC2(O)CNCCOC2)n1
InChIInChI=1S/C15H28N4O2/c1-13-9-14(2)19(17-13)7-4-6-18(3)11-15(20)10-16-5-8-21-12-15/h9,16,20H,4-8,10-12H2,1-3H3
InChIKeyZGPWGVRJRAKNTO-UHFFFAOYSA-N
MW296.41 g/mol
LogP0.17
Rot. Bonds6

About 6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol

6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol (PubChem CID 70778236) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol
PubChem CID70778236
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol
SMILESCc1cc(C)n(CCCN(C)CC2(O)CNCCOC2)n1
InChIInChI=1S/C15H28N4O2/c1-13-9-14(2)19(17-13)7-4-6-18(3)11-15(20)10-16-5-8-21-12-15/h9,16,20H,4-8,10-12H2,1-3H3
InChIKeyZGPWGVRJRAKNTO-UHFFFAOYSA-N
XLogP0.17
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol (CID 70778236) is 6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol is Cc1cc(C)n(CCCN(C)CC2(O)CNCCOC2)n1.
What is the InChIKey of 6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol?
The InChIKey is ZGPWGVRJRAKNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-13-9-14(2)19(17-13)7-4-6-18(3)11-15(20)10-16-5-8-21-12-15/h9,16,20H,4-8,10-12H2,1-3H3.
What are the key properties of 6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol?
6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol has a molecular weight of 296.41 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70778236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).