(2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

C18H22N4O3 — CID 97419873

IUPAC(2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESCn1nccc1C(=O)N1CC[C@]2(C[C@H](OCc3ccccn3)CO2)C1
InChIInChI=1S/C18H22N4O3/c1-21-16(5-8-20-21)17(23)22-9-6-18(13-22)10-15(12-25-18)24-11-14-4-2-3-7-19-14/h2-5,7-8,15H,6,9-13H2,1H3/t15-,18-/m0/s1
InChIKeyHOWLMFUXWGCMFB-YJBOKZPZSA-N
MW342.40 g/mol
LogP1.41
Rot. Bonds4

About (2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

(2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (PubChem CID 97419873) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
PubChem CID97419873
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESCn1nccc1C(=O)N1CC[C@]2(C[C@H](OCc3ccccn3)CO2)C1
InChIInChI=1S/C18H22N4O3/c1-21-16(5-8-20-21)17(23)22-9-6-18(13-22)10-15(12-25-18)24-11-14-4-2-3-7-19-14/h2-5,7-8,15H,6,9-13H2,1H3/t15-,18-/m0/s1
InChIKeyHOWLMFUXWGCMFB-YJBOKZPZSA-N
XLogP1.41
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The IUPAC name of (2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (CID 97419873) is (2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.
What is the SMILES notation for (2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The canonical SMILES for (2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is Cn1nccc1C(=O)N1CC[C@]2(C[C@H](OCc3ccccn3)CO2)C1.
What is the InChIKey of (2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The InChIKey is HOWLMFUXWGCMFB-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21-16(5-8-20-21)17(23)22-9-6-18(13-22)10-15(12-25-18)24-11-14-4-2-3-7-19-14/h2-5,7-8,15H,6,9-13H2,1H3/t15-,18-/m0/s1.
What are the key properties of (2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
(2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone has a molecular weight of 342.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is sourced from PubChem (CID 97419873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).