[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate

C59H82N2O6S2 — CID 159142285

IUPAC[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)Oc1cccc(C2(C(=O)CC)CCN(C)CC2)c1.CCC(=O)C1(c2cccc(OC(=O)CCCCC3CCSS3)c2)CCN(C)CC1
InChIInChI=1S/C36H49NO3.C23H33NO3S2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-35(39)40-33-25-23-24-32(31-33)36(34(38)5-2)27-29-37(3)30-28-36;1-3-21(25)23(12-14-24(2)15-13-23)18-7-6-8-19(17-18)27-22(26)10-5-4-9-20-11-16-28-29-20/h6-7,9-10,12-13,15-16,18-19,21-25,31H,4-5,8,11,14,17,20,26-30H2,1-3H3;6-8,17,20H,3-5,9-16H2,1-2H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-;
InChIKeyKIFVEYXVHHKXBG-SPCXIXIJSA-N
MW979.45 g/mol
LogP13.87
Rot. Bonds26

About [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate

[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate (PubChem CID 159142285) has the molecular formula C59H82N2O6S2 and a molecular weight of 979.45 g/mol. Its IUPAC name is [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate.

Molecular Properties

Compound Name[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
PubChem CID159142285
Molecular FormulaC59H82N2O6S2
Molecular Weight979.45 g/mol
Exact Mass978.56
IUPAC Name[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)Oc1cccc(C2(C(=O)CC)CCN(C)CC2)c1.CCC(=O)C1(c2cccc(OC(=O)CCCCC3CCSS3)c2)CCN(C)CC1
InChIInChI=1S/C36H49NO3.C23H33NO3S2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-35(39)40-33-25-23-24-32(31-33)36(34(38)5-2)27-29-37(3)30-28-36;1-3-21(25)23(12-14-24(2)15-13-23)18-7-6-8-19(17-18)27-22(26)10-5-4-9-20-11-16-28-29-20/h6-7,9-10,12-13,15-16,18-19,21-25,31H,4-5,8,11,14,17,20,26-30H2,1-3H3;6-8,17,20H,3-5,9-16H2,1-2H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-;
InChIKeyKIFVEYXVHHKXBG-SPCXIXIJSA-N
XLogP13.87
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.45
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
The IUPAC name of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate (CID 159142285) is [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate.
What is the SMILES notation for [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
The canonical SMILES for [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)Oc1cccc(C2(C(=O)CC)CCN(C)CC2)c1.CCC(=O)C1(c2cccc(OC(=O)CCCCC3CCSS3)c2)CCN(C)CC1.
What is the InChIKey of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
The InChIKey is KIFVEYXVHHKXBG-SPCXIXIJSA-N. The full InChI is InChI=1S/C36H49NO3.C23H33NO3S2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-35(39)40-33-25-23-24-32(31-33)36(34(38)5-2)27-29-37(3)30-28-36;1-3-21(25)23(12-14-24(2)15-13-23)18-7-6-8-19(17-18)27-22(26)10-5-4-9-20-11-16-28-29-20/h6-7,9-10,12-13,15-16,18-19,21-25,31H,4-5,8,11,14,17,20,26-30H2,1-3H3;6-8,17,20H,3-5,9-16H2,1-2H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-;.
What are the key properties of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?
[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate has a molecular weight of 979.45 g/mol, XLogP of 13.87, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] 5-(dithiolan-3-yl)pentanoate;[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate is sourced from PubChem (CID 159142285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).