(2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone

C17H22N4O4 — CID 131642931

IUPAC(2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
SMILESCc1occc1C(=O)N1CCOCC2(CC(Cn3cnnc3)CO2)C1
InChIInChI=1S/C17H22N4O4/c1-13-15(2-4-24-13)16(22)21-3-5-23-10-17(9-21)6-14(8-25-17)7-20-11-18-19-12-20/h2,4,11-12,14H,3,5-10H2,1H3
InChIKeyJMOKKOGKTUMLDJ-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.13
Rot. Bonds3

About (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone

(2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone (PubChem CID 131642931) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone.

Molecular Properties

Compound Name(2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
PubChem CID131642931
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
SMILESCc1occc1C(=O)N1CCOCC2(CC(Cn3cnnc3)CO2)C1
InChIInChI=1S/C17H22N4O4/c1-13-15(2-4-24-13)16(22)21-3-5-23-10-17(9-21)6-14(8-25-17)7-20-11-18-19-12-20/h2,4,11-12,14H,3,5-10H2,1H3
InChIKeyJMOKKOGKTUMLDJ-UHFFFAOYSA-N
XLogP1.13
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131685379
3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
CID 131688667
(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134079522
N,8-dimethyl-2-(2-methylfuran-3-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 131651832
[(3S,5S)-3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-methylfuran-3-yl)methanone
CID 97371862
(1-fluorocyclopropyl)-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131684175
7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645137
(2-methylfuran-3-yl)-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
CID 118743905
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97486314
(2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97486309
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419525

Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The IUPAC name of (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone (CID 131642931) is (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone.
What is the SMILES notation for (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The canonical SMILES for (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone is Cc1occc1C(=O)N1CCOCC2(CC(Cn3cnnc3)CO2)C1.
What is the InChIKey of (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The InChIKey is JMOKKOGKTUMLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-13-15(2-4-24-13)16(22)21-3-5-23-10-17(9-21)6-14(8-25-17)7-20-11-18-19-12-20/h2,4,11-12,14H,3,5-10H2,1H3.
What are the key properties of (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
(2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone has a molecular weight of 346.39 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone is sourced from PubChem (CID 131642931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).