CID 166021070

C47H53BN5O6 — CID 166021070

IUPAC—
SMILESCC/C(=C(\c1ccc(O[B]O)cc1)c1ccc(OCCN2CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C47H53BN5O6/c1-2-41(34-6-4-3-5-7-34)45(36-10-15-40(16-11-36)59-48-57)35-8-13-39(14-9-35)58-29-28-50-24-26-51(27-25-50)31-33-20-22-52(23-21-33)38-12-17-42-37(30-38)32-53(47(42)56)43-18-19-44(54)49-46(43)55/h3-17,30,33,43,57H,2,18-29,31-32H2,1H3,(H,49,54,55)/b45-41+
InChIKeyCKRXTSDTWKBAIO-LYMKOHMFSA-N
MW794.78 g/mol
LogP5.64
Rot. Bonds14

About CID 166021070

CID 166021070 (PubChem CID 166021070) has the molecular formula C47H53BN5O6 and a molecular weight of 794.78 g/mol.

Molecular Properties

Compound NameCID 166021070
PubChem CID166021070
Molecular FormulaC47H53BN5O6
Molecular Weight794.78 g/mol
Exact Mass794.41
IUPAC Name—
SMILESCC/C(=C(\c1ccc(O[B]O)cc1)c1ccc(OCCN2CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C47H53BN5O6/c1-2-41(34-6-4-3-5-7-34)45(36-10-15-40(16-11-36)59-48-57)35-8-13-39(14-9-35)58-29-28-50-24-26-51(27-25-50)31-33-20-22-52(23-21-33)38-12-17-42-37(30-38)32-53(47(42)56)43-18-19-44(54)49-46(43)55/h3-17,30,33,43,57H,2,18-29,31-32H2,1H3,(H,49,54,55)/b45-41+
InChIKeyCKRXTSDTWKBAIO-LYMKOHMFSA-N
XLogP5.64
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.78
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
CID 165407033
CID 166021099
CID 166021099
3-[6-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566239
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 146566399
3-[6-[5-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-1,5-diazocan-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154964161
3-[6-[4-[[1-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566193
formic acid;3-[6-[4-[5-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175155246
(3S)-3-[6-[4-[2-[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146567083
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
3-[6-[4-[[1-[4-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165406992
(3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylhex-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146619197
[4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
CID 165407055

Frequently Asked Questions

What is the IUPAC name of CID 166021070?
The IUPAC name of CID 166021070 (CID 166021070) is not available.
What is the SMILES notation for CID 166021070?
The canonical SMILES for CID 166021070 is CC/C(=C(\c1ccc(O[B]O)cc1)c1ccc(OCCN2CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.
What is the InChIKey of CID 166021070?
The InChIKey is CKRXTSDTWKBAIO-LYMKOHMFSA-N. The full InChI is InChI=1S/C47H53BN5O6/c1-2-41(34-6-4-3-5-7-34)45(36-10-15-40(16-11-36)59-48-57)35-8-13-39(14-9-35)58-29-28-50-24-26-51(27-25-50)31-33-20-22-52(23-21-33)38-12-17-42-37(30-38)32-53(47(42)56)43-18-19-44(54)49-46(43)55/h3-17,30,33,43,57H,2,18-29,31-32H2,1H3,(H,49,54,55)/b45-41+.
What are the key properties of CID 166021070?
CID 166021070 has a molecular weight of 794.78 g/mol, XLogP of 5.64, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166021070 is sourced from PubChem (CID 166021070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).