9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C18H26N4O3 — CID 97373364

IUPAC9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCOCC(=O)N1CCC2(CC1)C(=O)N(Cc1cccnc1)CCN2C
InChIInChI=1S/C18H26N4O3/c1-20-10-11-22(13-15-4-3-7-19-12-15)17(24)18(20)5-8-21(9-6-18)16(23)14-25-2/h3-4,7,12H,5-6,8-11,13-14H2,1-2H3
InChIKeyVLGFKOPKXSPCAR-UHFFFAOYSA-N
MW346.43 g/mol
LogP0.36
Rot. Bonds4

About 9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97373364) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97373364
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCOCC(=O)N1CCC2(CC1)C(=O)N(Cc1cccnc1)CCN2C
InChIInChI=1S/C18H26N4O3/c1-20-10-11-22(13-15-4-3-7-19-12-15)17(24)18(20)5-8-21(9-6-18)16(23)14-25-2/h3-4,7,12H,5-6,8-11,13-14H2,1-2H3
InChIKeyVLGFKOPKXSPCAR-UHFFFAOYSA-N
XLogP0.36
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97373364) is 9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is COCC(=O)N1CCC2(CC1)C(=O)N(Cc1cccnc1)CCN2C.
What is the InChIKey of 9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is VLGFKOPKXSPCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-20-10-11-22(13-15-4-3-7-19-12-15)17(24)18(20)5-8-21(9-6-18)16(23)14-25-2/h3-4,7,12H,5-6,8-11,13-14H2,1-2H3.
What are the key properties of 9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 346.43 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyacetyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97373364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).