3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C20H19ClN6O3 — CID 134554914

IUPAC3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn([C@@H]4CC[C@@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C20H19ClN6O3/c1-25-10-22-18-17(25)19(28)26(11-23-18)9-16-24-27(20(29)30-16)15-7-4-13(8-15)12-2-5-14(21)6-3-12/h2-3,5-6,10-11,13,15H,4,7-9H2,1H3/t13-,15-/m1/s1
InChIKeyINRPAICZXVSURJ-UKRRQHHQSA-N
MW426.86 g/mol
LogP2.49
Rot. Bonds4

About 3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 134554914) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID134554914
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn([C@@H]4CC[C@@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C20H19ClN6O3/c1-25-10-22-18-17(25)19(28)26(11-23-18)9-16-24-27(20(29)30-16)15-7-4-13(8-15)12-2-5-14(21)6-3-12/h2-3,5-6,10-11,13,15H,4,7-9H2,1H3/t13-,15-/m1/s1
InChIKeyINRPAICZXVSURJ-UKRRQHHQSA-N
XLogP2.49
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 134554914) is 3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cn1cnc2ncn(Cc3nn([C@@H]4CC[C@@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21.
What is the InChIKey of 3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is INRPAICZXVSURJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-25-10-22-18-17(25)19(28)26(11-23-18)9-16-24-27(20(29)30-16)15-7-4-13(8-15)12-2-5-14(21)6-3-12/h2-3,5-6,10-11,13,15H,4,7-9H2,1H3/t13-,15-/m1/s1.
What are the key properties of 3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 426.86 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-3-(4-chlorophenyl)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134554914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).