1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone

C21H22N4O3 — CID 6623449

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H22N4O3/c26-20(24-12-8-21(9-13-24)27-14-15-28-21)18-16-22-25(17-6-2-1-3-7-17)19(18)23-10-4-5-11-23/h1-7,10-11,16H,8-9,12-15H2
InChIKeyZKSDGTUGDVMBPF-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.64
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone (PubChem CID 6623449) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
PubChem CID6623449
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H22N4O3/c26-20(24-12-8-21(9-13-24)27-14-15-28-21)18-16-22-25(17-6-2-1-3-7-17)19(18)23-10-4-5-11-23/h1-7,10-11,16H,8-9,12-15H2
InChIKeyZKSDGTUGDVMBPF-UHFFFAOYSA-N
XLogP2.64
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 92668617
1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylic acid
CID 2765904
(3,5-dimethylpiperidin-1-yl)-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 20892795
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-piperidin-1-ylmethanone
CID 20915110
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20915103
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 20915096
azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20936773
furan-2-yl-[4-[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 20915108
N-butyl-N-methyl-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-4-carboxamide
CID 20892793
[4-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 78848478
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 43057713
1-[1-(4-bromophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-4-carboxamide
CID 30388139

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone (CID 6623449) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
The InChIKey is ZKSDGTUGDVMBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-20(24-12-8-21(9-13-24)27-14-15-28-21)18-16-22-25(17-6-2-1-3-7-17)19(18)23-10-4-5-11-23/h1-7,10-11,16H,8-9,12-15H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone has a molecular weight of 378.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 6623449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).