9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane

C16H26N4O2 — CID 164636068

IUPAC9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane
SMILESCn1c(N2CCOC3(CCCC3)C2)nnc1[C@]1(C)CCCO1
InChIInChI=1S/C16H26N4O2/c1-15(6-5-10-21-15)13-17-18-14(19(13)2)20-9-11-22-16(12-20)7-3-4-8-16/h3-12H2,1-2H3/t15-/m0/s1
InChIKeyJLUPOIRUQAQSGK-HNNXBMFYSA-N
MW306.41 g/mol
LogP1.99
Rot. Bonds2

About 9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane

9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane (PubChem CID 164636068) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane
PubChem CID164636068
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane
SMILESCn1c(N2CCOC3(CCCC3)C2)nnc1[C@]1(C)CCCO1
InChIInChI=1S/C16H26N4O2/c1-15(6-5-10-21-15)13-17-18-14(19(13)2)20-9-11-22-16(12-20)7-3-4-8-16/h3-12H2,1-2H3/t15-/m0/s1
InChIKeyJLUPOIRUQAQSGK-HNNXBMFYSA-N
XLogP1.99
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane (CID 164636068) is 9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane is Cn1c(N2CCOC3(CCCC3)C2)nnc1[C@]1(C)CCCO1.
What is the InChIKey of 9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is JLUPOIRUQAQSGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-15(6-5-10-21-15)13-17-18-14(19(13)2)20-9-11-22-16(12-20)7-3-4-8-16/h3-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane?
9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 306.41 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-methyl-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 164636068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).