7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

C16H27N5O2 — CID 72839541

IUPAC7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCC(C)n1cnnc1CN1CCC2(CCCN(CCO)C2=O)C1
InChIInChI=1S/C16H27N5O2/c1-13(2)21-12-17-18-14(21)10-19-7-5-16(11-19)4-3-6-20(8-9-22)15(16)23/h12-13,22H,3-11H2,1-2H3
InChIKeyQSZQZOQZFDMUMC-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.67
Rot. Bonds5

About 7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72839541) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72839541
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCC(C)n1cnnc1CN1CCC2(CCCN(CCO)C2=O)C1
InChIInChI=1S/C16H27N5O2/c1-13(2)21-12-17-18-14(21)10-19-7-5-16(11-19)4-3-6-20(8-9-22)15(16)23/h12-13,22H,3-11H2,1-2H3
InChIKeyQSZQZOQZFDMUMC-UHFFFAOYSA-N
XLogP0.67
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one (CID 72839541) is 7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one is CC(C)n1cnnc1CN1CCC2(CCCN(CCO)C2=O)C1.
What is the InChIKey of 7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is QSZQZOQZFDMUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-13(2)21-12-17-18-14(21)10-19-7-5-16(11-19)4-3-6-20(8-9-22)15(16)23/h12-13,22H,3-11H2,1-2H3.
What are the key properties of 7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 321.43 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72839541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).