7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

C21H34N4O — CID 45176167

IUPAC7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESC=CCn1cc(CN2CCC3(CCCN(CC(C)(C)C)C3=O)C2)c(C)n1
InChIInChI=1S/C21H34N4O/c1-6-10-25-14-18(17(2)22-25)13-23-12-9-21(16-23)8-7-11-24(19(21)26)15-20(3,4)5/h6,14H,1,7-13,15-16H2,2-5H3
InChIKeyKMSOAPJQMFLLGG-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.24
Rot. Bonds5

About 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45176167) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45176167
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESC=CCn1cc(CN2CCC3(CCCN(CC(C)(C)C)C3=O)C2)c(C)n1
InChIInChI=1S/C21H34N4O/c1-6-10-25-14-18(17(2)22-25)13-23-12-9-21(16-23)8-7-11-24(19(21)26)15-20(3,4)5/h6,14H,1,7-13,15-16H2,2-5H3
InChIKeyKMSOAPJQMFLLGG-UHFFFAOYSA-N
XLogP3.24
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one (CID 45176167) is 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one is C=CCn1cc(CN2CCC3(CCCN(CC(C)(C)C)C3=O)C2)c(C)n1.
What is the InChIKey of 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is KMSOAPJQMFLLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-6-10-25-14-18(17(2)22-25)13-23-12-9-21(16-23)8-7-11-24(19(21)26)15-20(3,4)5/h6,14H,1,7-13,15-16H2,2-5H3.
What are the key properties of 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 358.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45176167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).