2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C16H25N5O — CID 70738100

IUPAC2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCNCC2)CN1Cc1nnc2n1CCCC2
InChIInChI=1S/C16H25N5O/c22-15-4-5-16(6-8-17-9-7-16)12-20(15)11-14-19-18-13-3-1-2-10-21(13)14/h17H,1-12H2
InChIKeyVWLSHNVONHOHEN-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.11
Rot. Bonds2

About 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70738100) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70738100
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCNCC2)CN1Cc1nnc2n1CCCC2
InChIInChI=1S/C16H25N5O/c22-15-4-5-16(6-8-17-9-7-16)12-20(15)11-14-19-18-13-3-1-2-10-21(13)14/h17H,1-12H2
InChIKeyVWLSHNVONHOHEN-UHFFFAOYSA-N
XLogP1.11
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70738100) is 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCNCC2)CN1Cc1nnc2n1CCCC2.
What is the InChIKey of 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VWLSHNVONHOHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c22-15-4-5-16(6-8-17-9-7-16)12-20(15)11-14-19-18-13-3-1-2-10-21(13)14/h17H,1-12H2.
What are the key properties of 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 303.41 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70738100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).