(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone

C18H23N3O4 — CID 134079522

IUPAC(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
SMILESCc1occc1C(=O)N1CCOCC2(CCC(Cn3cccn3)O2)C1
InChIInChI=1S/C18H23N3O4/c1-14-16(4-9-24-14)17(22)20-8-10-23-13-18(12-20)5-3-15(25-18)11-21-7-2-6-19-21/h2,4,6-7,9,15H,3,5,8,10-13H2,1H3
InChIKeyBMATYMCPLOORCU-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.87
Rot. Bonds3

About (2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone

(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone (PubChem CID 134079522) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone.

Molecular Properties

Compound Name(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
PubChem CID134079522
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
SMILESCc1occc1C(=O)N1CCOCC2(CCC(Cn3cccn3)O2)C1
InChIInChI=1S/C18H23N3O4/c1-14-16(4-9-24-14)17(22)20-8-10-23-13-18(12-20)5-3-15(25-18)11-21-7-2-6-19-21/h2,4,6-7,9,15H,3,5,8,10-13H2,1H3
InChIKeyBMATYMCPLOORCU-UHFFFAOYSA-N
XLogP1.87
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-dimethylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134078403
furan-3-yl-[(2S,5S)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452069
[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridin-3-ylmethanone
CID 131655910
[(2R)-oxolan-2-yl]-[(2R,5S)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452142
[(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 133140308
7-ethylsulfonyl-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131656776
2-[[7-(furan-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131643720
2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683477
(2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131642931
(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452200
(2S,5S)-2-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124910899
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 (2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The IUPAC name of (2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone (CID 134079522) is (2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone.
What is the SMILES notation for (2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The canonical SMILES for (2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone is Cc1occc1C(=O)N1CCOCC2(CCC(Cn3cccn3)O2)C1.
What is the InChIKey of (2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The InChIKey is BMATYMCPLOORCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-14-16(4-9-24-14)17(22)20-8-10-23-13-18(12-20)5-3-15(25-18)11-21-7-2-6-19-21/h2,4,6-7,9,15H,3,5,8,10-13H2,1H3.
What are the key properties of (2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone has a molecular weight of 345.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone is sourced from PubChem (CID 134079522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).