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5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C29H30ClN7O3 — CID 90319431

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCOC(C)(c1ccccn1)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cccc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H30ClN7O3/c1-17-10-12-18(13-11-17)16-37-23-22(19-7-6-8-20(30)15-19)32-25(26-35-36-28(38)40-26)33-24(23)34-27(37)29(2,39-3)21-9-4-5-14-31-21/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,36,38)
InChIKeyRRASPEQACBMEGP-UHFFFAOYSA-N
MW560.06 g/mol
LogP5.62
Rot. Bonds7

About 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319431) has the molecular formula C29H30ClN7O3 and a molecular weight of 560.06 g/mol. Its IUPAC name is 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319431
Molecular FormulaC29H30ClN7O3
Molecular Weight560.06 g/mol
Exact Mass559.21
IUPAC Name5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCOC(C)(c1ccccn1)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cccc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H30ClN7O3/c1-17-10-12-18(13-11-17)16-37-23-22(19-7-6-8-20(30)15-19)32-25(26-35-36-28(38)40-26)33-24(23)34-27(37)29(2,39-3)21-9-4-5-14-31-21/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,36,38)
InChIKeyRRASPEQACBMEGP-UHFFFAOYSA-N
XLogP5.62
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.06
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319431) is 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is COC(C)(c1ccccn1)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cccc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is RRASPEQACBMEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3/c1-17-10-12-18(13-11-17)16-37-23-22(19-7-6-8-20(30)15-19)32-25(26-35-36-28(38)40-26)33-24(23)34-27(37)29(2,39-3)21-9-4-5-14-31-21/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,36,38).
What are the key properties of 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 560.06 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-chlorophenyl)-8-(1-methoxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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