methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate

C16H23N3O2 — CID 3235228

IUPACmethyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIInChI=1S/C16H23N3O2/c1-21-15(20)19-12-6-16(7-13-19)4-10-18(11-5-16)14-2-8-17-9-3-14/h2-3,8-9H,4-7,10-13H2,1H3
InChIKeyJPNHXOCMJZDDFE-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.53
Rot. Bonds1

About methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate

methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 3235228) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID3235228
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namemethyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIInChI=1S/C16H23N3O2/c1-21-15(20)19-12-6-16(7-13-19)4-10-18(11-5-16)14-2-8-17-9-3-14/h2-3,8-9H,4-7,10-13H2,1H3
InChIKeyJPNHXOCMJZDDFE-UHFFFAOYSA-N
XLogP2.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 3235228) is methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate is COC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2.
What is the InChIKey of methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is JPNHXOCMJZDDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-15(20)19-12-6-16(7-13-19)4-10-18(11-5-16)14-2-8-17-9-3-14/h2-3,8-9H,4-7,10-13H2,1H3.
What are the key properties of methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate?
methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 3235228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).