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

C24H28N6O2 — CID 56970208

IUPAC1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESCc1ccnc(N2CCC3(CCCC(=O)N3Cc3ccccc3-c3nc(C)no3)CC2)n1
InChIInChI=1S/C24H28N6O2/c1-17-9-13-25-23(26-17)29-14-11-24(12-15-29)10-5-8-21(31)30(24)16-19-6-3-4-7-20(19)22-27-18(2)28-32-22/h3-4,6-7,9,13H,5,8,10-12,14-16H2,1-2H3
InChIKeyQPGPGPBZLRKRFC-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.70
Rot. Bonds4

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

1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 56970208) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID56970208
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESCc1ccnc(N2CCC3(CCCC(=O)N3Cc3ccccc3-c3nc(C)no3)CC2)n1
InChIInChI=1S/C24H28N6O2/c1-17-9-13-25-23(26-17)29-14-11-24(12-15-29)10-5-8-21(31)30(24)16-19-6-3-4-7-20(19)22-27-18(2)28-32-22/h3-4,6-7,9,13H,5,8,10-12,14-16H2,1-2H3
InChIKeyQPGPGPBZLRKRFC-UHFFFAOYSA-N
XLogP3.70
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one (CID 56970208) is 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one is Cc1ccnc(N2CCC3(CCCC(=O)N3Cc3ccccc3-c3nc(C)no3)CC2)n1.
What is the InChIKey of 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is QPGPGPBZLRKRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-17-9-13-25-23(26-17)29-14-11-24(12-15-29)10-5-8-21(31)30(24)16-19-6-3-4-7-20(19)22-27-18(2)28-32-22/h3-4,6-7,9,13H,5,8,10-12,14-16H2,1-2H3.
What are the key properties of 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one?
1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 432.53 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-9-(4-methylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 56970208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).