8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane

C20H24N6O2 — CID 3230942

IUPAC8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H24N6O2/c1-2-16-21-18(25-10-8-20(9-11-25)27-12-13-28-20)17-19(22-16)26(24-23-17)14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeyRXXZXLMQZMBEOJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.18
Rot. Bonds4

About 8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane

8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 3230942) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID3230942
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H24N6O2/c1-2-16-21-18(25-10-8-20(9-11-25)27-12-13-28-20)17-19(22-16)26(24-23-17)14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeyRXXZXLMQZMBEOJ-UHFFFAOYSA-N
XLogP2.18
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 3230942) is 8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane is CCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is RXXZXLMQZMBEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-2-16-21-18(25-10-8-20(9-11-25)27-12-13-28-20)17-19(22-16)26(24-23-17)14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3.
What are the key properties of 8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane?
8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 380.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-benzyl-5-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 3230942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).