(6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

C19H23N5O — CID 124728485

IUPAC(6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
SMILESN#C[C@@H]1N(Cc2ncnn2-c2ccccc2)CCC[C@@]12CCCCO2
InChIInChI=1S/C19H23N5O/c20-13-17-19(9-4-5-12-25-19)10-6-11-23(17)14-18-21-15-22-24(18)16-7-2-1-3-8-16/h1-3,7-8,15,17H,4-6,9-12,14H2/t17-,19-/m0/s1
InChIKeyDQJSTNGEAUBVDN-HKUYNNGSSA-N
MW337.43 g/mol
LogP2.69
Rot. Bonds3

About (6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

(6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile (PubChem CID 124728485) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is (6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile.

Molecular Properties

Compound Name(6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
PubChem CID124728485
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name(6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
SMILESN#C[C@@H]1N(Cc2ncnn2-c2ccccc2)CCC[C@@]12CCCCO2
InChIInChI=1S/C19H23N5O/c20-13-17-19(9-4-5-12-25-19)10-6-11-23(17)14-18-21-15-22-24(18)16-7-2-1-3-8-16/h1-3,7-8,15,17H,4-6,9-12,14H2/t17-,19-/m0/s1
InChIKeyDQJSTNGEAUBVDN-HKUYNNGSSA-N
XLogP2.69
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
The IUPAC name of (6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile (CID 124728485) is (6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile.
What is the SMILES notation for (6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
The canonical SMILES for (6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile is N#C[C@@H]1N(Cc2ncnn2-c2ccccc2)CCC[C@@]12CCCCO2.
What is the InChIKey of (6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
The InChIKey is DQJSTNGEAUBVDN-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H23N5O/c20-13-17-19(9-4-5-12-25-19)10-6-11-23(17)14-18-21-15-22-24(18)16-7-2-1-3-8-16/h1-3,7-8,15,17H,4-6,9-12,14H2/t17-,19-/m0/s1.
What are the key properties of (6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
(6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile has a molecular weight of 337.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile is sourced from PubChem (CID 124728485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).