(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone

C17H28N4O2 — CID 138807598

IUPAC(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2CCN(C)C3(CCOCC3)C2)c(C)n1
InChIInChI=1S/C17H28N4O2/c1-4-7-21-12-15(14(2)18-21)16(22)20-9-8-19(3)17(13-20)5-10-23-11-6-17/h12H,4-11,13H2,1-3H3
InChIKeyXVHOIVQJVMXIEF-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.54
Rot. Bonds3

About (1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone

(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone (PubChem CID 138807598) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone
PubChem CID138807598
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2CCN(C)C3(CCOCC3)C2)c(C)n1
InChIInChI=1S/C17H28N4O2/c1-4-7-21-12-15(14(2)18-21)16(22)20-9-8-19(3)17(13-20)5-10-23-11-6-17/h12H,4-11,13H2,1-3H3
InChIKeyXVHOIVQJVMXIEF-UHFFFAOYSA-N
XLogP1.54
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone?
The IUPAC name of (1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone (CID 138807598) is (1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for (1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for (1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)N2CCN(C)C3(CCOCC3)C2)c(C)n1.
What is the InChIKey of (1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone?
The InChIKey is XVHOIVQJVMXIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-7-21-12-15(14(2)18-21)16(22)20-9-8-19(3)17(13-20)5-10-23-11-6-17/h12H,4-11,13H2,1-3H3.
What are the key properties of (1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone?
(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone has a molecular weight of 320.44 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 138807598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).