3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one

C28H42N8O3 — CID 136632763

IUPAC3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(CN2c3c(nc(-c4noc(=O)[nH]4)nc3N[C@H](C)C3CCC3)NC2N2CCOC3CCCC32)CC1
InChIInChI=1S/C28H42N8O3/c1-16-9-11-18(12-10-16)15-36-22-23(29-17(2)19-5-3-6-19)30-25(26-33-28(37)39-34-26)31-24(22)32-27(36)35-13-14-38-21-8-4-7-20(21)35/h16-21,27H,3-15H2,1-2H3,(H,33,34,37)(H2,29,30,31,32)/t16?,17-,18?,20?,21?,27?/m1/s1
InChIKeyFIXOTGXJDIPHRB-JTLONAEPSA-N
MW538.70 g/mol
LogP4.02
Rot. Bonds7

About 3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136632763) has the molecular formula C28H42N8O3 and a molecular weight of 538.70 g/mol. Its IUPAC name is 3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136632763
Molecular FormulaC28H42N8O3
Molecular Weight538.70 g/mol
Exact Mass538.34
IUPAC Name3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(CN2c3c(nc(-c4noc(=O)[nH]4)nc3N[C@H](C)C3CCC3)NC2N2CCOC3CCCC32)CC1
InChIInChI=1S/C28H42N8O3/c1-16-9-11-18(12-10-16)15-36-22-23(29-17(2)19-5-3-6-19)30-25(26-33-28(37)39-34-26)31-24(22)32-27(36)35-13-14-38-21-8-4-7-20(21)35/h16-21,27H,3-15H2,1-2H3,(H,33,34,37)(H2,29,30,31,32)/t16?,17-,18?,20?,21?,27?/m1/s1
InChIKeyFIXOTGXJDIPHRB-JTLONAEPSA-N
XLogP4.02
TPSA124.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-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-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 136632763) is 3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(CN2c3c(nc(-c4noc(=O)[nH]4)nc3N[C@H](C)C3CCC3)NC2N2CCOC3CCCC32)CC1.
What is the InChIKey of 3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is FIXOTGXJDIPHRB-JTLONAEPSA-N. The full InChI is InChI=1S/C28H42N8O3/c1-16-9-11-18(12-10-16)15-36-22-23(29-17(2)19-5-3-6-19)30-25(26-33-28(37)39-34-26)31-24(22)32-27(36)35-13-14-38-21-8-4-7-20(21)35/h16-21,27H,3-15H2,1-2H3,(H,33,34,37)(H2,29,30,31,32)/t16?,17-,18?,20?,21?,27?/m1/s1.
What are the key properties of 3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 538.70 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136632763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).