5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane

C137H153N15O11 — CID 161417022

About 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane

5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane (PubChem CID 161417022) has the molecular formula C137H153N15O11 and a molecular weight of 2185.82 g/mol. Its IUPAC name is 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane.

Molecular Properties

• Compound Name: 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane
• PubChem CID: 161417022
• Molecular Formula: C137H153N15O11
• Molecular Weight: 2185.82 g/mol
• Exact Mass: 2184.19
• IUPAC Name: 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane
• SMILES: C.C=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6ccc(C(=C(CC)c7ccccc7)c7ccc(O)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C46H51N5O3.2C45H49N5O4.CH4/c1-3-41(34-7-5-4-6-8-34)44(36-12-17-40(52)18-13-36)35-10-14-38(15-11-35)49-23-21-33(22-24-49)30-48-25-27-50(28-26-48)39-16-19-42-37(29-39)31-51(46(42)54)43-20-9-32(2)47-45(43)53;2*1-2-39(32-6-4-3-5-7-32)43(34-10-15-38(51)16-11-34)33-8-12-36(13-9-33)48-22-20-31(21-23-48)29-47-24-26-49(27-25-47)37-14-17-40-35(28-37)30-50(45(40)54)41-18-19-42(52)46-44(41)53;/h4-8,10-19,29,33,43,52H,2-3,9,20-28,30-31H2,1H3,(H,47,53);2*3-17,28,31,41,51H,2,18-27,29-30H2,1H3,(H,46,52,53);1H4/b;2*43-39+
• InChIKey: VWFHMJRTTDXABR-PURZWRJSSA-N
• XLogP: 21.31
• TPSA: 272.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.82
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane?

The IUPAC name of 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane (CID 161417022) is 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane.

What is the SMILES notation for 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane?

The canonical SMILES for 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane is C.C=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6ccc(C(=C(CC)c7ccccc7)c7ccc(O)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.

What is the InChIKey of 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane?

The InChIKey is VWFHMJRTTDXABR-PURZWRJSSA-N. The full InChI is InChI=1S/C46H51N5O3.2C45H49N5O4.CH4/c1-3-41(34-7-5-4-6-8-34)44(36-12-17-40(52)18-13-36)35-10-14-38(15-11-35)49-23-21-33(22-24-49)30-48-25-27-50(28-26-48)39-16-19-42-37(29-39)31-51(46(42)54)43-20-9-32(2)47-45(43)53;2*1-2-39(32-6-4-3-5-7-32)43(34-10-15-38(51)16-11-34)33-8-12-36(13-9-33)48-22-20-31(21-23-48)29-47-24-26-49(27-25-47)37-14-17-40-35(28-37)30-50(45(40)54)41-18-19-42(52)46-44(41)53;/h4-8,10-19,29,33,43,52H,2-3,9,20-28,30-31H2,1H3,(H,47,53);2*3-17,28,31,41,51H,2,18-27,29-30H2,1H3,(H,46,52,53);1H4/b;2*43-39+;.

What are the key properties of 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane?

5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane has a molecular weight of 2185.82 g/mol, XLogP of 21.31, 27 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;bis(3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);methane is sourced from PubChem (CID 161417022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).