3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one

C17H28N4O3 — CID 171318253

IUPAC3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCOC2(CN(Cc3cncn3C)CCO2)C1
InChIInChI=1S/C17H28N4O3/c1-14(2)8-16(22)21-5-7-24-17(12-21)11-20(4-6-23-17)10-15-9-18-13-19(15)3/h9,13-14H,4-8,10-12H2,1-3H3
InChIKeyRAPWEBQMNVZZEW-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.85
Rot. Bonds4

About 3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one

3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one (PubChem CID 171318253) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one
PubChem CID171318253
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCOC2(CN(Cc3cncn3C)CCO2)C1
InChIInChI=1S/C17H28N4O3/c1-14(2)8-16(22)21-5-7-24-17(12-21)11-20(4-6-23-17)10-15-9-18-13-19(15)3/h9,13-14H,4-8,10-12H2,1-3H3
InChIKeyRAPWEBQMNVZZEW-UHFFFAOYSA-N
XLogP0.85
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one?
The IUPAC name of 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) is 3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one is CC(C)CC(=O)N1CCOC2(CN(Cc3cncn3C)CCO2)C1.
What is the InChIKey of 3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one?
The InChIKey is RAPWEBQMNVZZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-14(2)8-16(22)21-5-7-24-17(12-21)11-20(4-6-23-17)10-15-9-18-13-19(15)3/h9,13-14H,4-8,10-12H2,1-3H3.
What are the key properties of 3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one?
3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one has a molecular weight of 336.44 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one is sourced from PubChem (CID 171318253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).