3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

C17H30N4O2 — CID 111457114

IUPAC3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCCOC1CC(O)C12CCN(Cc1nnc(C(C)C)n1C)CC2
InChIInChI=1S/C17H30N4O2/c1-5-23-14-10-13(22)17(14)6-8-21(9-7-17)11-15-18-19-16(12(2)3)20(15)4/h12-14,22H,5-11H2,1-4H3
InChIKeySWHVJQTYMWRKHY-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.69
Rot. Bonds5

About 3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol (PubChem CID 111457114) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
PubChem CID111457114
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCCOC1CC(O)C12CCN(Cc1nnc(C(C)C)n1C)CC2
InChIInChI=1S/C17H30N4O2/c1-5-23-14-10-13(22)17(14)6-8-21(9-7-17)11-15-18-19-16(12(2)3)20(15)4/h12-14,22H,5-11H2,1-4H3
InChIKeySWHVJQTYMWRKHY-UHFFFAOYSA-N
XLogP1.69
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of 3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol (CID 111457114) is 3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for 3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for 3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol is CCOC1CC(O)C12CCN(Cc1nnc(C(C)C)n1C)CC2.
What is the InChIKey of 3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is SWHVJQTYMWRKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-5-23-14-10-13(22)17(14)6-8-21(9-7-17)11-15-18-19-16(12(2)3)20(15)4/h12-14,22H,5-11H2,1-4H3.
What are the key properties of 3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol?
3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 322.45 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-7-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 111457114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).