3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C17H23N3O3 — CID 56894241

IUPAC3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1CC2(CCCN(C(=O)CCc3ccncc3)CC2)OC1=O
InChIInChI=1S/C17H23N3O3/c1-19-13-17(23-16(19)22)7-2-11-20(12-8-17)15(21)4-3-14-5-9-18-10-6-14/h5-6,9-10H,2-4,7-8,11-13H2,1H3
InChIKeyLSQIGGUKJLDGMJ-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.85
Rot. Bonds3

About 3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 56894241) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID56894241
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1CC2(CCCN(C(=O)CCc3ccncc3)CC2)OC1=O
InChIInChI=1S/C17H23N3O3/c1-19-13-17(23-16(19)22)7-2-11-20(12-8-17)15(21)4-3-14-5-9-18-10-6-14/h5-6,9-10H,2-4,7-8,11-13H2,1H3
InChIKeyLSQIGGUKJLDGMJ-UHFFFAOYSA-N
XLogP1.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 56894241) is 3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CN1CC2(CCCN(C(=O)CCc3ccncc3)CC2)OC1=O.
What is the InChIKey of 3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is LSQIGGUKJLDGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-19-13-17(23-16(19)22)7-2-11-20(12-8-17)15(21)4-3-14-5-9-18-10-6-14/h5-6,9-10H,2-4,7-8,11-13H2,1H3.
What are the key properties of 3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 317.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-(3-pyridin-4-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 56894241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).