[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone

C21H25N3O3 — CID 97394209

IUPAC[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1
InChIInChI=1S/C21H25N3O3/c25-20(17-11-22-24(12-17)18-4-2-1-3-5-18)23-9-8-21(15-23)10-19(14-27-21)26-13-16-6-7-16/h1-5,11-12,16,19H,6-10,13-15H2/t19-,21+/m1/s1
InChIKeyZUAHIXIXROSWHO-CTNGQTDRSA-N
MW367.45 g/mol
LogP2.67
Rot. Bonds5

About [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone

[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone (PubChem CID 97394209) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone
PubChem CID97394209
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1
InChIInChI=1S/C21H25N3O3/c25-20(17-11-22-24(12-17)18-4-2-1-3-5-18)23-9-8-21(15-23)10-19(14-27-21)26-13-16-6-7-16/h1-5,11-12,16,19H,6-10,13-15H2/t19-,21+/m1/s1
InChIKeyZUAHIXIXROSWHO-CTNGQTDRSA-N
XLogP2.67
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-quinolin-2-ylmethanone
CID 97477423
[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(3-fluoro-4-methylphenyl)methanone
CID 97419936
[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(3,4-difluorophenyl)methanone
CID 97419710
[3-(cyclopropylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 131659686
[(3S)-3-(cyclopropylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 97474497
[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155831653
1-[(3S)-3-(cyclopropylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenoxypropan-1-one
CID 97418875
[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone
CID 97419705
[(3R,5R)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone
CID 124813665
(1-methylpyrazol-4-yl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97419987
[(3R)-3-(cyclopropylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(5-methylpyrazin-2-yl)methanone
CID 97394898
[(3S)-3-(cyclopropylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(5-methylpyrazin-2-yl)methanone
CID 97394897

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone (CID 97394209) is [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)c1)N1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1.
What is the InChIKey of [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone?
The InChIKey is ZUAHIXIXROSWHO-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(17-11-22-24(12-17)18-4-2-1-3-5-18)23-9-8-21(15-23)10-19(14-27-21)26-13-16-6-7-16/h1-5,11-12,16,19H,6-10,13-15H2/t19-,21+/m1/s1.
What are the key properties of [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone?
[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone has a molecular weight of 367.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 97394209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).