1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone

C20H26N4O2 — CID 125005242

IUPAC1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone
SMILESCN(c1ccccc1)[C@@H]1COC2(CCN(C(=O)Cn3cccn3)CC2)C1
InChIInChI=1S/C20H26N4O2/c1-22(17-6-3-2-4-7-17)18-14-20(26-16-18)8-12-23(13-9-20)19(25)15-24-11-5-10-21-24/h2-7,10-11,18H,8-9,12-16H2,1H3/t18-/m0/s1
InChIKeyTXTAEXNVWWVORX-SFHVURJKSA-N
MW354.45 g/mol
LogP2.17
Rot. Bonds4

About 1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone

1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone (PubChem CID 125005242) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone
PubChem CID125005242
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone
SMILESCN(c1ccccc1)[C@@H]1COC2(CCN(C(=O)Cn3cccn3)CC2)C1
InChIInChI=1S/C20H26N4O2/c1-22(17-6-3-2-4-7-17)18-14-20(26-16-18)8-12-23(13-9-20)19(25)15-24-11-5-10-21-24/h2-7,10-11,18H,8-9,12-16H2,1H3/t18-/m0/s1
InChIKeyTXTAEXNVWWVORX-SFHVURJKSA-N
XLogP2.17
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone
CID 110142133
1-[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124954639
2-(dimethylamino)-1-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 110131158
1-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 110131133
3-methoxy-1-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 110131152
[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 124958394
[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
CID 124980772
[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
CID 124980773
[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
CID 110142221
1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone
CID 124955447
[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 125006667
2-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanol
CID 110131131

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone (CID 125005242) is 1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone is CN(c1ccccc1)[C@@H]1COC2(CCN(C(=O)Cn3cccn3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone?
The InChIKey is TXTAEXNVWWVORX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22(17-6-3-2-4-7-17)18-14-20(26-16-18)8-12-23(13-9-20)19(25)15-24-11-5-10-21-24/h2-7,10-11,18H,8-9,12-16H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone?
1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone has a molecular weight of 354.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 125005242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).