3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C18H28N4O3 — CID 56897333

IUPAC3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC2(CC1)CN(C)C(=O)O2
InChIInChI=1S/C18H28N4O3/c1-13-15(14(2)21(4)19-13)6-7-16(23)22-10-5-8-18(9-11-22)12-20(3)17(24)25-18/h5-12H2,1-4H3
InChIKeyQENLDODGJWWDNQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.80
Rot. Bonds3

About 3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 56897333) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID56897333
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC2(CC1)CN(C)C(=O)O2
InChIInChI=1S/C18H28N4O3/c1-13-15(14(2)21(4)19-13)6-7-16(23)22-10-5-8-18(9-11-22)12-20(3)17(24)25-18/h5-12H2,1-4H3
InChIKeyQENLDODGJWWDNQ-UHFFFAOYSA-N
XLogP1.80
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 56897333) is 3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is Cc1nn(C)c(C)c1CCC(=O)N1CCCC2(CC1)CN(C)C(=O)O2.
What is the InChIKey of 3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is QENLDODGJWWDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13-15(14(2)21(4)19-13)6-7-16(23)22-10-5-8-18(9-11-22)12-20(3)17(24)25-18/h5-12H2,1-4H3.
What are the key properties of 3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 348.45 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 56897333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).