5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C17H26N4O2 — CID 131641888

IUPAC5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1C(=O)COC2(CCN(Cc3cnn(C)c3)CC2)C1C
InChIInChI=1S/C17H26N4O2/c1-4-7-21-14(2)17(23-13-16(21)22)5-8-20(9-6-17)12-15-10-18-19(3)11-15/h4,10-11,14H,1,5-9,12-13H2,2-3H3
InChIKeyWGIOSFKRAGXANO-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.19
Rot. Bonds4

About 5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131641888) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID131641888
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1C(=O)COC2(CCN(Cc3cnn(C)c3)CC2)C1C
InChIInChI=1S/C17H26N4O2/c1-4-7-21-14(2)17(23-13-16(21)22)5-8-20(9-6-17)12-15-10-18-19(3)11-15/h4,10-11,14H,1,5-9,12-13H2,2-3H3
InChIKeyWGIOSFKRAGXANO-UHFFFAOYSA-N
XLogP1.19
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 131641888) is 5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=CCN1C(=O)COC2(CCN(Cc3cnn(C)c3)CC2)C1C.
What is the InChIKey of 5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is WGIOSFKRAGXANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-4-7-21-14(2)17(23-13-16(21)22)5-8-20(9-6-17)12-15-10-18-19(3)11-15/h4,10-11,14H,1,5-9,12-13H2,2-3H3.
What are the key properties of 5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 318.42 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-9-[(1-methylpyrazol-4-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131641888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).