9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C22H31N3O3 — CID 72896900

IUPAC9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C(=O)C3CCOCC3)CC2)CN1CCc1ccncc1
InChIInChI=1S/C22H31N3O3/c26-20-1-7-22(17-25(20)12-4-18-2-10-23-11-3-18)8-13-24(14-9-22)21(27)19-5-15-28-16-6-19/h2-3,10-11,19H,1,4-9,12-17H2
InChIKeyQDENXZLCIXMSDI-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.28
Rot. Bonds4

About 9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72896900) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72896900
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C(=O)C3CCOCC3)CC2)CN1CCc1ccncc1
InChIInChI=1S/C22H31N3O3/c26-20-1-7-22(17-25(20)12-4-18-2-10-23-11-3-18)8-13-24(14-9-22)21(27)19-5-15-28-16-6-19/h2-3,10-11,19H,1,4-9,12-17H2
InChIKeyQDENXZLCIXMSDI-UHFFFAOYSA-N
XLogP2.28
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72896900) is 9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(C(=O)C3CCOCC3)CC2)CN1CCc1ccncc1.
What is the InChIKey of 9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is QDENXZLCIXMSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c26-20-1-7-22(17-25(20)12-4-18-2-10-23-11-3-18)8-13-24(14-9-22)21(27)19-5-15-28-16-6-19/h2-3,10-11,19H,1,4-9,12-17H2.
What are the key properties of 9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 385.51 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxane-4-carbonyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72896900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).