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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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).