3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H52FN9O4 — CID 155184462

IUPAC3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(F)CN1CCc2c([nH]c3ccccc23)C1c1cnc(N2CCC(OCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1
InChIInChI=1S/C43H52FN9O4/c1-43(2,44)27-52-16-13-34-33-5-3-4-6-35(33)47-38(34)39(52)29-24-45-42(46-25-29)51-14-11-31(12-15-51)57-22-21-49-17-19-50(20-18-49)30-7-8-32-28(23-30)26-53(41(32)56)36-9-10-37(54)48-40(36)55/h3-8,23-25,31,36,39,47H,9-22,26-27H2,1-2H3,(H,48,54,55)
InChIKeyXCIKSUSJCDTQKM-UHFFFAOYSA-N
MW777.95 g/mol
LogP4.22
Rot. Bonds10

About 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155184462) has the molecular formula C43H52FN9O4 and a molecular weight of 777.95 g/mol. Its IUPAC name is 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155184462
Molecular FormulaC43H52FN9O4
Molecular Weight777.95 g/mol
Exact Mass777.41
IUPAC Name3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(F)CN1CCc2c([nH]c3ccccc23)C1c1cnc(N2CCC(OCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1
InChIInChI=1S/C43H52FN9O4/c1-43(2,44)27-52-16-13-34-33-5-3-4-6-35(33)47-38(34)39(52)29-24-45-42(46-25-29)51-14-11-31(12-15-51)57-22-21-49-17-19-50(20-18-49)30-7-8-32-28(23-30)26-53(41(32)56)36-9-10-37(54)48-40(36)55/h3-8,23-25,31,36,39,47H,9-22,26-27H2,1-2H3,(H,48,54,55)
InChIKeyXCIKSUSJCDTQKM-UHFFFAOYSA-N
XLogP4.22
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.95
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155184462) is 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(F)CN1CCc2c([nH]c3ccccc23)C1c1cnc(N2CCC(OCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1.
What is the InChIKey of 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XCIKSUSJCDTQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52FN9O4/c1-43(2,44)27-52-16-13-34-33-5-3-4-6-35(33)47-38(34)39(52)29-24-45-42(46-25-29)51-14-11-31(12-15-51)57-22-21-49-17-19-50(20-18-49)30-7-8-32-28(23-30)26-53(41(32)56)36-9-10-37(54)48-40(36)55/h3-8,23-25,31,36,39,47H,9-22,26-27H2,1-2H3,(H,48,54,55).
What are the key properties of 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 777.95 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[1-[5-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155184462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).