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

C21H19N5O2 — CID 154984810

IUPAC3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1cncc2ncn(Cc3nc([C@@H]4[C@H]5CC6C=CC=CC6[C@H]54)no3)c(=O)c12
InChIInChI=1S/C21H19N5O2/c1-11-7-22-8-15-17(11)21(27)26(10-23-15)9-16-24-20(25-28-16)19-14-6-12-4-2-3-5-13(12)18(14)19/h2-5,7-8,10,12-14,18-19H,6,9H2,1H3/t12?,13?,14-,18+,19+/m0/s1
InChIKeyCUIJGIWRRBIVDR-NXJRWQBPSA-N
MW373.42 g/mol
LogP2.62
Rot. Bonds3

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

3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 154984810) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one
PubChem CID154984810
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1cncc2ncn(Cc3nc([C@@H]4[C@H]5CC6C=CC=CC6[C@H]54)no3)c(=O)c12
InChIInChI=1S/C21H19N5O2/c1-11-7-22-8-15-17(11)21(27)26(10-23-15)9-16-24-20(25-28-16)19-14-6-12-4-2-3-5-13(12)18(14)19/h2-5,7-8,10,12-14,18-19H,6,9H2,1H3/t12?,13?,14-,18+,19+/m0/s1
InChIKeyCUIJGIWRRBIVDR-NXJRWQBPSA-N
XLogP2.62
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one (CID 154984810) is 3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one is Cc1cncc2ncn(Cc3nc([C@@H]4[C@H]5CC6C=CC=CC6[C@H]54)no3)c(=O)c12.
What is the InChIKey of 3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CUIJGIWRRBIVDR-NXJRWQBPSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-11-7-22-8-15-17(11)21(27)26(10-23-15)9-16-24-20(25-28-16)19-14-6-12-4-2-3-5-13(12)18(14)19/h2-5,7-8,10,12-14,18-19H,6,9H2,1H3/t12?,13?,14-,18+,19+/m0/s1.
What are the key properties of 3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one?
3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 373.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1R,1aS,6aS)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 154984810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).