3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C30H36ClN7O3 — CID 137161973

IUPAC3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCC1CCC(Cn2c(N3CCCC4COCCC43)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C30H36ClN7O3/c1-2-18-8-10-19(11-9-18)16-38-25-24(20-5-3-7-22(31)15-20)32-27(28-35-30(39)41-36-28)33-26(25)34-29(38)37-13-4-6-21-17-40-14-12-23(21)37/h3,5,7,15,18-19,21,23H,2,4,6,8-14,16-17H2,1H3,(H,35,36,39)
InChIKeyUCRUIXRKPVVORA-UHFFFAOYSA-N
MW578.12 g/mol
LogP5.71
Rot. Bonds6

About 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137161973) has the molecular formula C30H36ClN7O3 and a molecular weight of 578.12 g/mol. Its IUPAC name is 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137161973
Molecular FormulaC30H36ClN7O3
Molecular Weight578.12 g/mol
Exact Mass577.26
IUPAC Name3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCC1CCC(Cn2c(N3CCCC4COCCC43)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C30H36ClN7O3/c1-2-18-8-10-19(11-9-18)16-38-25-24(20-5-3-7-22(31)15-20)32-27(28-35-30(39)41-36-28)33-26(25)34-29(38)37-13-4-6-21-17-40-14-12-23(21)37/h3,5,7,15,18-19,21,23H,2,4,6,8-14,16-17H2,1H3,(H,35,36,39)
InChIKeyUCRUIXRKPVVORA-UHFFFAOYSA-N
XLogP5.71
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.12
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137161973) is 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CCC1CCC(Cn2c(N3CCCC4COCCC43)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is UCRUIXRKPVVORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O3/c1-2-18-8-10-19(11-9-18)16-38-25-24(20-5-3-7-22(31)15-20)32-27(28-35-30(39)41-36-28)33-26(25)34-29(38)37-13-4-6-21-17-40-14-12-23(21)37/h3,5,7,15,18-19,21,23H,2,4,6,8-14,16-17H2,1H3,(H,35,36,39).
What are the key properties of 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 578.12 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137161973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).