1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone

C20H26N4O4 — CID 171318436

IUPAC1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone
SMILESCn1ccc(CN2CCOC3(C2)CN(C(=O)COc2ccccc2)CCO3)n1
InChIInChI=1S/C20H26N4O4/c1-22-8-7-17(21-22)13-23-9-11-27-20(15-23)16-24(10-12-28-20)19(25)14-26-18-5-3-2-4-6-18/h2-8H,9-16H2,1H3
InChIKeyMXHDAOFEGFHWHM-UHFFFAOYSA-N
MW386.45 g/mol
LogP0.89
Rot. Bonds5

About 1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone

1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone (PubChem CID 171318436) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone
PubChem CID171318436
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone
SMILESCn1ccc(CN2CCOC3(C2)CN(C(=O)COc2ccccc2)CCO3)n1
InChIInChI=1S/C20H26N4O4/c1-22-8-7-17(21-22)13-23-9-11-27-20(15-23)16-24(10-12-28-20)19(25)14-26-18-5-3-2-4-6-18/h2-8H,9-16H2,1H3
InChIKeyMXHDAOFEGFHWHM-UHFFFAOYSA-N
XLogP0.89
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenoxy-1-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]ethanone
CID 171318576
[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 171318435
10-(2-phenoxyacetyl)-N-phenyl-1,7-dioxa-4,10-diazaspiro[5.5]undecane-4-carboxamide
CID 171318572
10-(2-phenoxyacetyl)-N-pyridin-3-yl-1,7-dioxa-4,10-diazaspiro[5.5]undecane-4-carboxamide
CID 171318573
1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 155983602
1-[2-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)morpholin-4-yl]-2-phenoxyethanone
CID 132770873
1-[2-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)morpholin-4-yl]-2-phenoxyethanone
CID 132770875
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[(5S)-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-2-phenoxyethanone
CID 95221644
3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one
CID 171318253
2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide
CID 63336504
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323

Frequently Asked Questions

What is the IUPAC name of 1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone?
The IUPAC name of 1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone (CID 171318436) is 1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone is Cn1ccc(CN2CCOC3(C2)CN(C(=O)COc2ccccc2)CCO3)n1.
What is the InChIKey of 1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone?
The InChIKey is MXHDAOFEGFHWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-22-8-7-17(21-22)13-23-9-11-27-20(15-23)16-24(10-12-28-20)19(25)14-26-18-5-3-2-4-6-18/h2-8H,9-16H2,1H3.
What are the key properties of 1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone?
1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone has a molecular weight of 386.45 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-2-phenoxyethanone is sourced from PubChem (CID 171318436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).