(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone

C21H22N6O3 — CID 177374231

IUPAC(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone
SMILESNc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C21H22N6O3/c22-20-24-18(17-3-1-2-10-23-17)25-27(20)19(28)15-4-6-16(7-5-15)26-11-8-21(9-12-26)29-13-14-30-21/h1-7,10H,8-9,11-14H2,(H2,22,24,25)
InChIKeyNXFZWHWEPBBWKU-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.95
Rot. Bonds3

About (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone

(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone (PubChem CID 177374231) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone.

Molecular Properties

Compound Name(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone
PubChem CID177374231
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone
SMILESNc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C21H22N6O3/c22-20-24-18(17-3-1-2-10-23-17)25-27(20)19(28)15-4-6-16(7-5-15)26-11-8-21(9-12-26)29-13-14-30-21/h1-7,10H,8-9,11-14H2,(H2,22,24,25)
InChIKeyNXFZWHWEPBBWKU-UHFFFAOYSA-N
XLogP1.95
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[5-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]methanone
CID 177374239
4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 177374244
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione
CID 22220588
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 109212686
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 35371042
CID 70338598
CID 70338598
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propan-1-one
CID 110648806
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 50751012
hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate
CID 22973680
8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid
CID 161145771
[5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 66929492
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridinyl]methanone
CID 109173959

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone?
The IUPAC name of (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone (CID 177374231) is (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone.
What is the SMILES notation for (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone?
The canonical SMILES for (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone is Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone?
The InChIKey is NXFZWHWEPBBWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c22-20-24-18(17-3-1-2-10-23-17)25-27(20)19(28)15-4-6-16(7-5-15)26-11-8-21(9-12-26)29-13-14-30-21/h1-7,10H,8-9,11-14H2,(H2,22,24,25).
What are the key properties of (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone?
(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone has a molecular weight of 406.45 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone is sourced from PubChem (CID 177374231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).