[(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone

C17H25N3O4 — CID 133140308

IUPAC[(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CCOCC2(CCC(Cn3cccn3)O2)C1
InChIInChI=1S/C17H25N3O4/c21-16(15-3-1-9-23-15)19-8-10-22-13-17(12-19)5-4-14(24-17)11-20-7-2-6-18-20/h2,6-7,14-15H,1,3-5,8-13H2/t14?,15-,17?/m0/s1
InChIKeyZUUWQAINJWTJGP-CKDBGZEDSA-N
MW335.40 g/mol
LogP0.84
Rot. Bonds3

About [(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone

[(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone (PubChem CID 133140308) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
PubChem CID133140308
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name[(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CCOCC2(CCC(Cn3cccn3)O2)C1
InChIInChI=1S/C17H25N3O4/c21-16(15-3-1-9-23-15)19-8-10-22-13-17(12-19)5-4-14(24-17)11-20-7-2-6-18-20/h2,6-7,14-15H,1,3-5,8-13H2/t14?,15-,17?/m0/s1
InChIKeyZUUWQAINJWTJGP-CKDBGZEDSA-N
XLogP0.84
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-oxolan-2-yl]-[(2R,5S)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452142
[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridin-3-ylmethanone
CID 131655910
furan-3-yl-[(2S,5S)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452069
(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134079522
(2,5-dimethylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134078403
7-ethylsulfonyl-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131656776
[(2R)-oxolan-2-yl]-[9-(3-pyrazol-1-ylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131923678
(2S,5S)-2-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124910899
(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97452047
2-[(6-oxopyridazin-1-yl)methyl]-N-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131655778
2-[[(5S)-7-[2-(2-oxo-1-pyridinyl)acetyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683536
2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 97452347

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The IUPAC name of [(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone (CID 133140308) is [(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone.
What is the SMILES notation for [(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The canonical SMILES for [(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone is O=C([C@@H]1CCCO1)N1CCOCC2(CCC(Cn3cccn3)O2)C1.
What is the InChIKey of [(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The InChIKey is ZUUWQAINJWTJGP-CKDBGZEDSA-N. The full InChI is InChI=1S/C17H25N3O4/c21-16(15-3-1-9-23-15)19-8-10-22-13-17(12-19)5-4-14(24-17)11-20-7-2-6-18-20/h2,6-7,14-15H,1,3-5,8-13H2/t14?,15-,17?/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
[(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone has a molecular weight of 335.40 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone is sourced from PubChem (CID 133140308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).