2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone

C17H31N3O3 — CID 56742423

IUPAC2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone
SMILESCOCC(=O)N1CCC2(CC1)CN(CC1CCOC1)CCN2C
InChIInChI=1S/C17H31N3O3/c1-18-8-9-19(11-15-3-10-23-12-15)14-17(18)4-6-20(7-5-17)16(21)13-22-2/h15H,3-14H2,1-2H3
InChIKeyLSWLLJQXAGRDSE-UHFFFAOYSA-N
MW325.45 g/mol
LogP0.28
Rot. Bonds4

About 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone

2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 56742423) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID56742423
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone
SMILESCOCC(=O)N1CCC2(CC1)CN(CC1CCOC1)CCN2C
InChIInChI=1S/C17H31N3O3/c1-18-8-9-19(11-15-3-10-23-12-15)14-17(18)4-6-20(7-5-17)16(21)13-22-2/h15H,3-14H2,1-2H3
InChIKeyLSWLLJQXAGRDSE-UHFFFAOYSA-N
XLogP0.28
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-methyl-4-[[(3S)-oxolan-3-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
CID 95195325
1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
CID 56750982
2-methoxy-1-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)ethanone
CID 127763978
3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119897543
1-[(5R)-9-[[(3R)-oxolan-3-yl]methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 98783278
1-methyl-8-[2-(oxolan-3-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
CID 131932524
ethyl 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]acetate
CID 78881557
3-methyl-1-(oxolan-3-ylmethyl)piperidin-3-ol
CID 115873758
1-[4-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 129178233
1-[(6S)-8-[[(3S)-oxolan-3-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 124522552
2-methoxy-1-(1'-methylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl)ethanone
CID 162790792
N,N-dimethyl-2-[2-[[(3S)-oxolan-3-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]acetamide
CID 97472661

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone (CID 56742423) is 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone is COCC(=O)N1CCC2(CC1)CN(CC1CCOC1)CCN2C.
What is the InChIKey of 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is LSWLLJQXAGRDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-18-8-9-19(11-15-3-10-23-12-15)14-17(18)4-6-20(7-5-17)16(21)13-22-2/h15H,3-14H2,1-2H3.
What are the key properties of 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone?
2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 325.45 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 56742423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).