3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one

C22H36N4O — CID 56898665

IUPAC3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one
SMILESC=CCn1cc(CN2CCC3(CC2)CCN(C(=O)CC(C)(C)C)CC3)cn1
InChIInChI=1S/C22H36N4O/c1-5-10-26-18-19(16-23-26)17-24-11-6-22(7-12-24)8-13-25(14-9-22)20(27)15-21(2,3)4/h5,16,18H,1,6-15,17H2,2-4H3
InChIKeyCNLCAGFXDHITSK-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.71
Rot. Bonds5

About 3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one

3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one (PubChem CID 56898665) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one
PubChem CID56898665
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one
SMILESC=CCn1cc(CN2CCC3(CC2)CCN(C(=O)CC(C)(C)C)CC3)cn1
InChIInChI=1S/C22H36N4O/c1-5-10-26-18-19(16-23-26)17-24-11-6-22(7-12-24)8-13-25(14-9-22)20(27)15-21(2,3)4/h5,16,18H,1,6-15,17H2,2-4H3
InChIKeyCNLCAGFXDHITSK-UHFFFAOYSA-N
XLogP3.71
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.71
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 3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one (CID 56898665) is 3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one is C=CCn1cc(CN2CCC3(CC2)CCN(C(=O)CC(C)(C)C)CC3)cn1.
What is the InChIKey of 3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one?
The InChIKey is CNLCAGFXDHITSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-5-10-26-18-19(16-23-26)17-24-11-6-22(7-12-24)8-13-25(14-9-22)20(27)15-21(2,3)4/h5,16,18H,1,6-15,17H2,2-4H3.
What are the key properties of 3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one?
3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one has a molecular weight of 372.56 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[9-[(1-prop-2-enylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one is sourced from PubChem (CID 56898665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).