5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C27H31ClN8O3 — CID 118558663

IUPAC5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H31ClN8O3/c1-15-5-7-16(8-6-15)14-36-22-21(17-11-18(28)13-29-12-17)30-24(25-33-34-27(37)39-25)31-23(22)32-26(36)35-9-10-38-20-4-2-3-19(20)35/h11-13,15-16,19-20H,2-10,14H2,1H3,(H,34,37)/t15?,16?,19-,20-/m1/s1
InChIKeyBWIXNPIRFHSINV-YEYPGUGLSA-N
MW551.05 g/mol
LogP4.47
Rot. Bonds5

About 5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 118558663) has the molecular formula C27H31ClN8O3 and a molecular weight of 551.05 g/mol. Its IUPAC name is 5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID118558663
Molecular FormulaC27H31ClN8O3
Molecular Weight551.05 g/mol
Exact Mass550.22
IUPAC Name5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H31ClN8O3/c1-15-5-7-16(8-6-15)14-36-22-21(17-11-18(28)13-29-12-17)30-24(25-33-34-27(37)39-25)31-23(22)32-26(36)35-9-10-38-20-4-2-3-19(20)35/h11-13,15-16,19-20H,2-10,14H2,1H3,(H,34,37)/t15?,16?,19-,20-/m1/s1
InChIKeyBWIXNPIRFHSINV-YEYPGUGLSA-N
XLogP4.47
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.05
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-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-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 118558663) is 5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is BWIXNPIRFHSINV-YEYPGUGLSA-N. The full InChI is InChI=1S/C27H31ClN8O3/c1-15-5-7-16(8-6-15)14-36-22-21(17-11-18(28)13-29-12-17)30-24(25-33-34-27(37)39-25)31-23(22)32-26(36)35-9-10-38-20-4-2-3-19(20)35/h11-13,15-16,19-20H,2-10,14H2,1H3,(H,34,37)/t15?,16?,19-,20-/m1/s1.
What are the key properties of 5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 551.05 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 118558663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).