(E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one

C22H33N3O2 — CID 74247247

IUPAC(E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one
SMILESCC/C=C/CC(=O)N1CCC2(CCN(Cc3cccnc3)CC2)C(CO)C1
InChIInChI=1S/C22H33N3O2/c1-2-3-4-7-21(27)25-14-10-22(20(17-25)18-26)8-12-24(13-9-22)16-19-6-5-11-23-15-19/h3-6,11,15,20,26H,2,7-10,12-14,16-18H2,1H3/b4-3+
InChIKeyVJHDEWZDHAIWOP-ONEGZZNKSA-N
MW371.53 g/mol
LogP2.86
Rot. Bonds6

About (E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one

(E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one (PubChem CID 74247247) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one
PubChem CID74247247
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one
SMILESCC/C=C/CC(=O)N1CCC2(CCN(Cc3cccnc3)CC2)C(CO)C1
InChIInChI=1S/C22H33N3O2/c1-2-3-4-7-21(27)25-14-10-22(20(17-25)18-26)8-12-24(13-9-22)16-19-6-5-11-23-15-19/h3-6,11,15,20,26H,2,7-10,12-14,16-18H2,1H3/b4-3+
InChIKeyVJHDEWZDHAIWOP-ONEGZZNKSA-N
XLogP2.86
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one?
The IUPAC name of (E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one (CID 74247247) is (E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one.
What is the SMILES notation for (E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one?
The canonical SMILES for (E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one is CC/C=C/CC(=O)N1CCC2(CCN(Cc3cccnc3)CC2)C(CO)C1.
What is the InChIKey of (E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one?
The InChIKey is VJHDEWZDHAIWOP-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-2-3-4-7-21(27)25-14-10-22(20(17-25)18-26)8-12-24(13-9-22)16-19-6-5-11-23-15-19/h3-6,11,15,20,26H,2,7-10,12-14,16-18H2,1H3/b4-3+.
What are the key properties of (E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one?
(E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one has a molecular weight of 371.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(hydroxymethyl)-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]hex-3-en-1-one is sourced from PubChem (CID 74247247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).