3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C21H22ClN5O3 — CID 139486560

IUPAC3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN1CCc2c(ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c2=O)C1
InChIInChI=1S/C21H22ClN5O3/c1-26-7-6-16-17(9-26)23-12-27(21(16)28)10-19-24-20(25-30-19)14-8-18(29-11-14)13-2-4-15(22)5-3-13/h2-5,12,14,18H,6-11H2,1H3/t14-,18+/m0/s1
InChIKeyGVAKPHBSBCNTNG-KBXCAEBGSA-N
MW427.89 g/mol
LogP2.56
Rot. Bonds4

About 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 139486560) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID139486560
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN1CCc2c(ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c2=O)C1
InChIInChI=1S/C21H22ClN5O3/c1-26-7-6-16-17(9-26)23-12-27(21(16)28)10-19-24-20(25-30-19)14-8-18(29-11-14)13-2-4-15(22)5-3-13/h2-5,12,14,18H,6-11H2,1H3/t14-,18+/m0/s1
InChIKeyGVAKPHBSBCNTNG-KBXCAEBGSA-N
XLogP2.56
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

US10710994, Example 94
CID 139486607
US10710994, Example 83
CID 139494963
US11136336, WO2017/060488 Example 86
CID 126752119
US10710994, Example 46
CID 139486445
US10710994, Example 47
CID 139486457
US10710994, Example 9
CID 139486476
US10710994, Example 73
CID 139486483
US10710994, Example 49
CID 139486485
US10710994, Example 111
CID 139486488
US10710994, Example 153
CID 139486492
US10710994, Example 98
CID 139486522
US10710994, Example 128
CID 139486552

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 139486560) is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CN1CCc2c(ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c2=O)C1.
What is the InChIKey of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GVAKPHBSBCNTNG-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-26-7-6-16-17(9-26)23-12-27(21(16)28)10-19-24-20(25-30-19)14-8-18(29-11-14)13-2-4-15(22)5-3-13/h2-5,12,14,18H,6-11H2,1H3/t14-,18+/m0/s1.
What are the key properties of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 427.89 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 139486560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).