CID 166021099

C46H52BN6O5 — CID 166021099

IUPAC—
SMILESCC/C(=C(/c1ccc(O[B]O)cc1)c1ccc(N2CCN(CCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C46H52BN6O5/c1-2-40(33-7-4-3-5-8-33)44(35-11-16-39(17-12-35)58-47-57)34-9-13-37(14-10-34)51-27-23-49(24-28-51)21-6-22-50-25-29-52(30-26-50)38-15-18-41-36(31-38)32-53(46(41)56)42-19-20-43(54)48-45(42)55/h3-5,7-18,31,42,57H,2,6,19-30,32H2,1H3,(H,48,54,55)/b44-40-
InChIKeyBPZDETCWAHQQQA-ZJWNILRBSA-N
MW779.77 g/mol
LogP5.06
Rot. Bonds13

About CID 166021099

CID 166021099 (PubChem CID 166021099) has the molecular formula C46H52BN6O5 and a molecular weight of 779.77 g/mol.

Molecular Properties

Compound NameCID 166021099
PubChem CID166021099
Molecular FormulaC46H52BN6O5
Molecular Weight779.77 g/mol
Exact Mass779.41
IUPAC Name—
SMILESCC/C(=C(/c1ccc(O[B]O)cc1)c1ccc(N2CCN(CCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C46H52BN6O5/c1-2-40(33-7-4-3-5-8-33)44(35-11-16-39(17-12-35)58-47-57)34-9-13-37(14-10-34)51-27-23-49(24-28-51)21-6-22-50-25-29-52(30-26-50)38-15-18-41-36(31-38)32-53(46(41)56)42-19-20-43(54)48-45(42)55/h3-5,7-18,31,42,57H,2,6,19-30,32H2,1H3,(H,48,54,55)/b44-40-
InChIKeyBPZDETCWAHQQQA-ZJWNILRBSA-N
XLogP5.06
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.77
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

CID 166021070
CID 166021070
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
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
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-[3-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566327
(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
[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
3-[6-[7-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566415
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
3-[6-[4-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566172
3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]amino]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566722
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

Frequently Asked Questions

What is the IUPAC name of CID 166021099?
The IUPAC name of CID 166021099 (CID 166021099) is not available.
What is the SMILES notation for CID 166021099?
The canonical SMILES for CID 166021099 is CC/C(=C(/c1ccc(O[B]O)cc1)c1ccc(N2CCN(CCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.
What is the InChIKey of CID 166021099?
The InChIKey is BPZDETCWAHQQQA-ZJWNILRBSA-N. The full InChI is InChI=1S/C46H52BN6O5/c1-2-40(33-7-4-3-5-8-33)44(35-11-16-39(17-12-35)58-47-57)34-9-13-37(14-10-34)51-27-23-49(24-28-51)21-6-22-50-25-29-52(30-26-50)38-15-18-41-36(31-38)32-53(46(41)56)42-19-20-43(54)48-45(42)55/h3-5,7-18,31,42,57H,2,6,19-30,32H2,1H3,(H,48,54,55)/b44-40-.
What are the key properties of CID 166021099?
CID 166021099 has a molecular weight of 779.77 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166021099 is sourced from PubChem (CID 166021099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).