3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one

C18H28N4O2 — CID 56705989

IUPAC3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC2(CCC(=O)N(C)CC2)CC1
InChIInChI=1S/C18H28N4O2/c1-13-15(14(2)20-19-13)12-17(24)22-10-7-18(8-11-22)5-4-16(23)21(3)9-6-18/h4-12H2,1-3H3,(H,19,20)
InChIKeyQOTOJCZZWIHIBE-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.82
Rot. Bonds2

About 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one

3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one (PubChem CID 56705989) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one
PubChem CID56705989
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC2(CCC(=O)N(C)CC2)CC1
InChIInChI=1S/C18H28N4O2/c1-13-15(14(2)20-19-13)12-17(24)22-10-7-18(8-11-22)5-4-16(23)21(3)9-6-18/h4-12H2,1-3H3,(H,19,20)
InChIKeyQOTOJCZZWIHIBE-UHFFFAOYSA-N
XLogP1.82
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one?
The IUPAC name of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one (CID 56705989) is 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one is Cc1n[nH]c(C)c1CC(=O)N1CCC2(CCC(=O)N(C)CC2)CC1.
What is the InChIKey of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one?
The InChIKey is QOTOJCZZWIHIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-15(14(2)20-19-13)12-17(24)22-10-7-18(8-11-22)5-4-16(23)21(3)9-6-18/h4-12H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one?
3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one has a molecular weight of 332.45 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-10-methyl-3,10-diazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 56705989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).