[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C32H42N4O4 — CID 146199112

IUPAC[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCC1ONC(c2cccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)c2)N1C1CCCCCCC1
InChIInChI=1S/C32H42N4O4/c1-23-36(28-10-5-3-2-4-6-11-28)29(33-40-23)27-9-7-8-26(22-27)24-12-14-25(15-13-24)30(37)34-18-20-35(21-19-34)31(38)32(39)16-17-32/h7-9,12-15,22-23,28-29,33,39H,2-6,10-11,16-21H2,1H3
InChIKeyGAIGOCFRTDRXAQ-UHFFFAOYSA-N
MW546.71 g/mol
LogP4.46
Rot. Bonds5

About [4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 146199112) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is [4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID146199112
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC Name[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCC1ONC(c2cccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)c2)N1C1CCCCCCC1
InChIInChI=1S/C32H42N4O4/c1-23-36(28-10-5-3-2-4-6-11-28)29(33-40-23)27-9-7-8-26(22-27)24-12-14-25(15-13-24)30(37)34-18-20-35(21-19-34)31(38)32(39)16-17-32/h7-9,12-15,22-23,28-29,33,39H,2-6,10-11,16-21H2,1H3
InChIKeyGAIGOCFRTDRXAQ-UHFFFAOYSA-N
XLogP4.46
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 146199112) is [4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is CC1ONC(c2cccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)c2)N1C1CCCCCCC1.
What is the InChIKey of [4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is GAIGOCFRTDRXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-23-36(28-10-5-3-2-4-6-11-28)29(33-40-23)27-9-7-8-26(22-27)24-12-14-25(15-13-24)30(37)34-18-20-35(21-19-34)31(38)32(39)16-17-32/h7-9,12-15,22-23,28-29,33,39H,2-6,10-11,16-21H2,1H3.
What are the key properties of [4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 546.71 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 146199112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).