3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one

C22H19N5O2 — CID 154984999

IUPAC3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1cncc2ncn(Cc3nc(C[C@@H]4c5ccccc5C5C[C@@H]54)no3)c(=O)c12
InChIInChI=1S/C22H19N5O2/c1-12-8-23-9-18-21(12)22(28)27(11-24-18)10-20-25-19(26-29-20)7-17-14-5-3-2-4-13(14)15-6-16(15)17/h2-5,8-9,11,15-17H,6-7,10H2,1H3/t15?,16-,17+/m0/s1
InChIKeyIGASYJPTBFFOFY-LRUHZDSUSA-N
MW385.43 g/mol
LogP2.97
Rot. Bonds4

About 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one

3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 154984999) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one
PubChem CID154984999
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1cncc2ncn(Cc3nc(C[C@@H]4c5ccccc5C5C[C@@H]54)no3)c(=O)c12
InChIInChI=1S/C22H19N5O2/c1-12-8-23-9-18-21(12)22(28)27(11-24-18)10-20-25-19(26-29-20)7-17-14-5-3-2-4-13(14)15-6-16(15)17/h2-5,8-9,11,15-17H,6-7,10H2,1H3/t15?,16-,17+/m0/s1
InChIKeyIGASYJPTBFFOFY-LRUHZDSUSA-N
XLogP2.97
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one (CID 154984999) is 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one is Cc1cncc2ncn(Cc3nc(C[C@@H]4c5ccccc5C5C[C@@H]54)no3)c(=O)c12.
What is the InChIKey of 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IGASYJPTBFFOFY-LRUHZDSUSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-12-8-23-9-18-21(12)22(28)27(11-24-18)10-20-25-19(26-29-20)7-17-14-5-3-2-4-13(14)15-6-16(15)17/h2-5,8-9,11,15-17H,6-7,10H2,1H3/t15?,16-,17+/m0/s1.
What are the key properties of 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one?
3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 385.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(6S,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-6-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 154984999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).