methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate

C16H23N3O2 — CID 3234622

IUPACmethyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOC(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIInChI=1S/C16H23N3O2/c1-21-15(20)18-11-6-16(7-12-18)5-2-10-19(13-16)14-3-8-17-9-4-14/h3-4,8-9H,2,5-7,10-13H2,1H3
InChIKeyLMJLOYRDIHTHAT-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.53
Rot. Bonds1

About methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate

methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 3234622) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID3234622
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namemethyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOC(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIInChI=1S/C16H23N3O2/c1-21-15(20)18-11-6-16(7-12-18)5-2-10-19(13-16)14-3-8-17-9-4-14/h3-4,8-9H,2,5-7,10-13H2,1H3
InChIKeyLMJLOYRDIHTHAT-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 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 3234622) is methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate is COC(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1.
What is the InChIKey of methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is LMJLOYRDIHTHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-15(20)18-11-6-16(7-12-18)5-2-10-19(13-16)14-3-8-17-9-4-14/h3-4,8-9H,2,5-7,10-13H2,1H3.
What are the key properties of methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate?
methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-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 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 3234622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).