4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one

C22H33N3O2 — CID 83279881

IUPAC4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)CC1NC2(CCN(C(=O)C(C)C)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H33N3O2/c1-16(2)14-19-21(27)25(15-18-8-6-5-7-9-18)22(23-19)10-12-24(13-11-22)20(26)17(3)4/h5-9,16-17,19,23H,10-15H2,1-4H3
InChIKeyHBHAOCIQEXYKSY-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.01
Rot. Bonds5

About 4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one

4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 83279881) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID83279881
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)CC1NC2(CCN(C(=O)C(C)C)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H33N3O2/c1-16(2)14-19-21(27)25(15-18-8-6-5-7-9-18)22(23-19)10-12-24(13-11-22)20(26)17(3)4/h5-9,16-17,19,23H,10-15H2,1-4H3
InChIKeyHBHAOCIQEXYKSY-UHFFFAOYSA-N
XLogP3.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 83279881) is 4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)CC1NC2(CCN(C(=O)C(C)C)CC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is HBHAOCIQEXYKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16(2)14-19-21(27)25(15-18-8-6-5-7-9-18)22(23-19)10-12-24(13-11-22)20(26)17(3)4/h5-9,16-17,19,23H,10-15H2,1-4H3.
What are the key properties of 4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 371.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 83279881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).