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

C21H27N5O3 — CID 72893415

IUPAC9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nonc1CC(=O)N1CCC2(CCC(=O)N(CCc3ccncc3)C2)CC1
InChIInChI=1S/C21H27N5O3/c1-16-18(24-29-23-16)14-20(28)25-12-7-21(8-13-25)6-2-19(27)26(15-21)11-5-17-3-9-22-10-4-17/h3-4,9-10H,2,5-8,11-15H2,1H3
InChIKeyMJBXIDNADPXTLS-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.79
Rot. Bonds5

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

9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72893415) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72893415
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nonc1CC(=O)N1CCC2(CCC(=O)N(CCc3ccncc3)C2)CC1
InChIInChI=1S/C21H27N5O3/c1-16-18(24-29-23-16)14-20(28)25-12-7-21(8-13-25)6-2-19(27)26(15-21)11-5-17-3-9-22-10-4-17/h3-4,9-10H,2,5-8,11-15H2,1H3
InChIKeyMJBXIDNADPXTLS-UHFFFAOYSA-N
XLogP1.79
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72893415) is 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1nonc1CC(=O)N1CCC2(CCC(=O)N(CCc3ccncc3)C2)CC1.
What is the InChIKey of 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is MJBXIDNADPXTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-16-18(24-29-23-16)14-20(28)25-12-7-21(8-13-25)6-2-19(27)26(15-21)11-5-17-3-9-22-10-4-17/h3-4,9-10H,2,5-8,11-15H2,1H3.
What are the key properties of 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 397.48 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72893415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).