3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H59FN8O3 — CID 155184455

IUPAC3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(F)CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(N2CCC(CN3CCC4(CC3)CCN(c3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)CC4)CC2)cn1
InChIInChI=1S/C48H59FN8O3/c1-47(2,49)31-56-22-15-38-37-5-3-4-6-39(37)51-43(38)44(56)40-10-8-35(28-50-40)54-20-13-32(14-21-54)29-53-23-16-48(17-24-53)18-25-55(26-19-48)34-7-9-36-33(27-34)30-57(46(36)60)41-11-12-42(58)52-45(41)59/h3-10,27-28,32,41,44,51H,11-26,29-31H2,1-2H3,(H,52,58,59)/t41?,44-/m1/s1
InChIKeyNREWAEFVTCSNAT-NWFGZMDFSA-N
MW815.05 g/mol
LogP6.62
Rot. Bonds8

About 3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155184455) has the molecular formula C48H59FN8O3 and a molecular weight of 815.05 g/mol. Its IUPAC name is 3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155184455
Molecular FormulaC48H59FN8O3
Molecular Weight815.05 g/mol
Exact Mass814.47
IUPAC Name3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(F)CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(N2CCC(CN3CCC4(CC3)CCN(c3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)CC4)CC2)cn1
InChIInChI=1S/C48H59FN8O3/c1-47(2,49)31-56-22-15-38-37-5-3-4-6-39(37)51-43(38)44(56)40-10-8-35(28-50-40)54-20-13-32(14-21-54)29-53-23-16-48(17-24-53)18-25-55(26-19-48)34-7-9-36-33(27-34)30-57(46(36)60)41-11-12-42(58)52-45(41)59/h3-10,27-28,32,41,44,51H,11-26,29-31H2,1-2H3,(H,52,58,59)/t41?,44-/m1/s1
InChIKeyNREWAEFVTCSNAT-NWFGZMDFSA-N
XLogP6.62
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.05
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155184455) is 3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(F)CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(N2CCC(CN3CCC4(CC3)CCN(c3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)CC4)CC2)cn1.
What is the InChIKey of 3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NREWAEFVTCSNAT-NWFGZMDFSA-N. The full InChI is InChI=1S/C48H59FN8O3/c1-47(2,49)31-56-22-15-38-37-5-3-4-6-39(37)51-43(38)44(56)40-10-8-35(28-50-40)54-20-13-32(14-21-54)29-53-23-16-48(17-24-53)18-25-55(26-19-48)34-7-9-36-33(27-34)30-57(46(36)60)41-11-12-42(58)52-45(41)59/h3-10,27-28,32,41,44,51H,11-26,29-31H2,1-2H3,(H,52,58,59)/t41?,44-/m1/s1.
What are the key properties of 3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 815.05 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[9-[[1-[6-[(1S)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155184455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).