phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C22H27N3O2 — CID 3234704

IUPACphenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESO=C(Oc1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C22H27N3O2/c26-21(27-20-4-2-1-3-5-20)25-16-10-22(11-17-25)8-14-24(15-9-22)18-19-6-12-23-13-7-19/h1-7,12-13H,8-11,14-18H2
InChIKeyVQYBYCNBKCIVKL-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.96
Rot. Bonds3

About phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 3234704) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namephenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID3234704
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namephenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESO=C(Oc1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C22H27N3O2/c26-21(27-20-4-2-1-3-5-20)25-16-10-22(11-17-25)8-14-24(15-9-22)18-19-6-12-23-13-7-19/h1-7,12-13H,8-11,14-18H2
InChIKeyVQYBYCNBKCIVKL-UHFFFAOYSA-N
XLogP3.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 3234704) is phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is O=C(Oc1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1.
What is the InChIKey of phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is VQYBYCNBKCIVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-21(27-20-4-2-1-3-5-20)25-16-10-22(11-17-25)8-14-24(15-9-22)18-19-6-12-23-13-7-19/h1-7,12-13H,8-11,14-18H2.
What are the key properties of phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 3234704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).