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

C21H17N5O2 — CID 142422394

IUPAC3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccnc2ncn(Cc3nc([C@H]4[C@@H]5Cc6ccccc6[C@@H]54)no3)c(=O)c12
InChIInChI=1S/C21H17N5O2/c1-11-6-7-22-19-16(11)21(27)26(10-23-19)9-15-24-20(25-28-15)18-14-8-12-4-2-3-5-13(12)17(14)18/h2-7,10,14,17-18H,8-9H2,1H3/t14-,17+,18+/m1/s1
InChIKeyYRZSUCWXBWCSKC-JLSDUUJJSA-N
MW371.40 g/mol
LogP2.58
Rot. Bonds3

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

3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 142422394) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
PubChem CID142422394
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccnc2ncn(Cc3nc([C@H]4[C@@H]5Cc6ccccc6[C@@H]54)no3)c(=O)c12
InChIInChI=1S/C21H17N5O2/c1-11-6-7-22-19-16(11)21(27)26(10-23-19)9-15-24-20(25-28-15)18-14-8-12-4-2-3-5-13(12)17(14)18/h2-7,10,14,17-18H,8-9H2,1H3/t14-,17+,18+/m1/s1
InChIKeyYRZSUCWXBWCSKC-JLSDUUJJSA-N
XLogP2.58
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one (CID 142422394) is 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one is Cc1ccnc2ncn(Cc3nc([C@H]4[C@@H]5Cc6ccccc6[C@@H]54)no3)c(=O)c12.
What is the InChIKey of 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is YRZSUCWXBWCSKC-JLSDUUJJSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-11-6-7-22-19-16(11)21(27)26(10-23-19)9-15-24-20(25-28-15)18-14-8-12-4-2-3-5-13(12)17(14)18/h2-7,10,14,17-18H,8-9H2,1H3/t14-,17+,18+/m1/s1.
What are the key properties of 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 371.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1S,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 142422394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).