(6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane

C16H22N4O2 — CID 164635045

IUPAC(6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESCn1nnc2cc(CN3CCO[C@@]4(CCCOC4)C3)ccc21
InChIInChI=1S/C16H22N4O2/c1-19-15-4-3-13(9-14(15)17-18-19)10-20-6-8-22-16(11-20)5-2-7-21-12-16/h3-4,9H,2,5-8,10-12H2,1H3/t16-/m0/s1
InChIKeyQQFJRMBGHFLXJB-INIZCTEOSA-N
MW302.38 g/mol
LogP1.35
Rot. Bonds2

About (6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane

(6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane (PubChem CID 164635045) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane
PubChem CID164635045
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESCn1nnc2cc(CN3CCO[C@@]4(CCCOC4)C3)ccc21
InChIInChI=1S/C16H22N4O2/c1-19-15-4-3-13(9-14(15)17-18-19)10-20-6-8-22-16(11-20)5-2-7-21-12-16/h3-4,9H,2,5-8,10-12H2,1H3/t16-/m0/s1
InChIKeyQQFJRMBGHFLXJB-INIZCTEOSA-N
XLogP1.35
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of (6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane (CID 164635045) is (6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for (6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for (6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane is Cn1nnc2cc(CN3CCO[C@@]4(CCCOC4)C3)ccc21.
What is the InChIKey of (6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is QQFJRMBGHFLXJB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-19-15-4-3-13(9-14(15)17-18-19)10-20-6-8-22-16(11-20)5-2-7-21-12-16/h3-4,9H,2,5-8,10-12H2,1H3/t16-/m0/s1.
What are the key properties of (6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane?
(6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 302.38 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(1-methylbenzotriazol-5-yl)methyl]-1,8-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 164635045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).