[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone

C21H26N4O2 — CID 124980772

IUPAC[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2CCC3(CC2)C[C@@H](N(C)c2ccccc2)CO3)n1
InChIInChI=1S/C21H26N4O2/c1-16-22-11-8-19(23-16)20(26)25-12-9-21(10-13-25)14-18(15-27-21)24(2)17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-15H2,1-2H3/t18-/m1/s1
InChIKeyMLGRIHIXIABKPC-GOSISDBHSA-N
MW366.46 g/mol
LogP2.69
Rot. Bonds3

About [(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone

[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone (PubChem CID 124980772) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is [(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
PubChem CID124980772
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2CCC3(CC2)C[C@@H](N(C)c2ccccc2)CO3)n1
InChIInChI=1S/C21H26N4O2/c1-16-22-11-8-19(23-16)20(26)25-12-9-21(10-13-25)14-18(15-27-21)24(2)17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-15H2,1-2H3/t18-/m1/s1
InChIKeyMLGRIHIXIABKPC-GOSISDBHSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 110131133
6-methyl-4-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyrimidin-2-one
CID 125015333
[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 125006667
[(3R)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone
CID 124944438
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 125025083
[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 124958394
2-(dimethylamino)-1-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 110131158
1-[(3S)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyrazol-1-ylethanone
CID 125005242
[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-3-ylmethanone
CID 124993609
1-[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124954639

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone?
The IUPAC name of [(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone (CID 124980772) is [(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone is Cc1nccc(C(=O)N2CCC3(CC2)C[C@@H](N(C)c2ccccc2)CO3)n1.
What is the InChIKey of [(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone?
The InChIKey is MLGRIHIXIABKPC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-16-22-11-8-19(23-16)20(26)25-12-9-21(10-13-25)14-18(15-27-21)24(2)17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-15H2,1-2H3/t18-/m1/s1.
What are the key properties of [(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone?
[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone has a molecular weight of 366.46 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone is sourced from PubChem (CID 124980772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).