3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C20H32N4O3 — CID 70704915

IUPAC3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCC(CC)CN1CC2(CCN(C(=O)CCc3cnn(C)c3)CC2)OC1=O
InChIInChI=1S/C20H32N4O3/c1-4-16(5-2)14-24-15-20(27-19(24)26)8-10-23(11-9-20)18(25)7-6-17-12-21-22(3)13-17/h12-13,16H,4-11,14-15H2,1-3H3
InChIKeyXZTOSQSOUXNHCF-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.60
Rot. Bonds7

About 3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70704915) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70704915
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCC(CC)CN1CC2(CCN(C(=O)CCc3cnn(C)c3)CC2)OC1=O
InChIInChI=1S/C20H32N4O3/c1-4-16(5-2)14-24-15-20(27-19(24)26)8-10-23(11-9-20)18(25)7-6-17-12-21-22(3)13-17/h12-13,16H,4-11,14-15H2,1-3H3
InChIKeyXZTOSQSOUXNHCF-UHFFFAOYSA-N
XLogP2.60
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70704915) is 3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCC(CC)CN1CC2(CCN(C(=O)CCc3cnn(C)c3)CC2)OC1=O.
What is the InChIKey of 3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is XZTOSQSOUXNHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-4-16(5-2)14-24-15-20(27-19(24)26)8-10-23(11-9-20)18(25)7-6-17-12-21-22(3)13-17/h12-13,16H,4-11,14-15H2,1-3H3.
What are the key properties of 3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 376.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutyl)-8-[3-(1-methylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70704915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).