9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H27N5O2 — CID 70781868

IUPAC9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nonc1CN1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1
InChIInChI=1S/C20H27N5O2/c1-16-18(23-27-22-16)14-24-11-7-20(8-12-24)6-4-19(26)25(15-20)10-5-17-3-2-9-21-13-17/h2-3,9,13H,4-8,10-12,14-15H2,1H3
InChIKeyGTBZAVGWFUCPOA-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.22
Rot. Bonds5

About 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70781868) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70781868
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nonc1CN1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1
InChIInChI=1S/C20H27N5O2/c1-16-18(23-27-22-16)14-24-11-7-20(8-12-24)6-4-19(26)25(15-20)10-5-17-3-2-9-21-13-17/h2-3,9,13H,4-8,10-12,14-15H2,1H3
InChIKeyGTBZAVGWFUCPOA-UHFFFAOYSA-N
XLogP2.22
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70781868) is 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1nonc1CN1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1.
What is the InChIKey of 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is GTBZAVGWFUCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-16-18(23-27-22-16)14-24-11-7-20(8-12-24)6-4-19(26)25(15-20)10-5-17-3-2-9-21-13-17/h2-3,9,13H,4-8,10-12,14-15H2,1H3.
What are the key properties of 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 369.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70781868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).