9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H27N3O3 — CID 97471495

IUPAC9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCCC(=O)N1CCC2(CC1)CN(Cc1cccc(C)n1)C(=O)CO2
InChIInChI=1S/C19H27N3O3/c1-3-5-17(23)21-10-8-19(9-11-21)14-22(18(24)13-25-19)12-16-7-4-6-15(2)20-16/h4,6-7H,3,5,8-14H2,1-2H3
InChIKeyJGEZFLONEZBMLP-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.91
Rot. Bonds4

About 9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97471495) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97471495
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCCC(=O)N1CCC2(CC1)CN(Cc1cccc(C)n1)C(=O)CO2
InChIInChI=1S/C19H27N3O3/c1-3-5-17(23)21-10-8-19(9-11-21)14-22(18(24)13-25-19)12-16-7-4-6-15(2)20-16/h4,6-7H,3,5,8-14H2,1-2H3
InChIKeyJGEZFLONEZBMLP-UHFFFAOYSA-N
XLogP1.91
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97471495) is 9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CCCC(=O)N1CCC2(CC1)CN(Cc1cccc(C)n1)C(=O)CO2.
What is the InChIKey of 9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JGEZFLONEZBMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-5-17(23)21-10-8-19(9-11-21)14-22(18(24)13-25-19)12-16-7-4-6-15(2)20-16/h4,6-7H,3,5,8-14H2,1-2H3.
What are the key properties of 9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 345.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butanoyl-4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97471495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).